3-[(3R)-3-[[6-[4-[[4-(2-aminoethoxy)phenyl]methyl]piperazin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[2-(dimethylamino)ethyl-[5-fluoro-6-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-fluoro-6-[4-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile

C101H119F3N30O6 — CID 118140571

IUPAC3-[(3R)-3-[[6-[4-[[4-(2-aminoethoxy)phenyl]methyl]piperazin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[2-(dimethylamino)ethyl-[5-fluoro-6-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-fluoro-6-[4-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
SMILESCN(C)CCN(c1nc(-c2cnn3ccccc23)nc(N2CCN(Cc3cccc(O)c3)CC2)c1F)[C@@H]1CCCN(C(=O)CC#N)C1.N#CCC(=O)N1CCC[C@@H](Nc2nc(-c3cnn4ccccc34)nc(N3CCN(C4CCN(Cc5cccc(O)c5)CC4)CC3)c2F)C1.N#CCC(=O)N1CCC[C@@H](Nc2nc(-c3cnn4ccccc34)nc(N3CCN(Cc4ccc(OCCN)cc4)CC3)c2F)C1
InChIInChI=1S/C35H41FN10O2.C34H41FN10O2.C32H37FN10O2/c36-32-34(39-26-6-4-13-45(24-26)31(48)9-12-37)40-33(29-22-38-46-14-2-1-8-30(29)46)41-35(32)44-19-17-43(18-20-44)27-10-15-42(16-11-27)23-25-5-3-7-28(47)21-25;1-40(2)15-20-44(26-8-6-13-43(24-26)30(47)11-12-36)34-31(35)33(38-32(39-34)28-22-37-45-14-4-3-10-29(28)45)42-18-16-41(17-19-42)23-25-7-5-9-27(46)21-25;33-29-31(37-24-4-3-13-42(22-24)28(44)10-11-34)38-30(26-20-36-43-14-2-1-5-27(26)43)39-32(29)41-17-15-40(16-18-41)21-23-6-8-25(9-7-23)45-19-12-35/h1-3,5,7-8,14,21-22,26-27,47H,4,6,9-11,13,15-20,23-24H2,(H,39,40,41);3-5,7,9-10,14,21-22,26,46H,6,8,11,13,15-20,23-24H2,1-2H3;1-2,5-9,14,20,24H,3-4,10,12-13,15-19,21-22,35H2,(H,37,38,39)/t2*26-;24-/m111/s1
InChIKeySRLUJACTJUVGBY-PACFMQPOSA-N
MW1906.26 g/mol
LogP9.88
Rot. Bonds28

About 3-[(3R)-3-[[6-[4-[[4-(2-aminoethoxy)phenyl]methyl]piperazin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[2-(dimethylamino)ethyl-[5-fluoro-6-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-fluoro-6-[4-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile

3-[(3R)-3-[[6-[4-[[4-(2-aminoethoxy)phenyl]methyl]piperazin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[2-(dimethylamino)ethyl-[5-fluoro-6-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-fluoro-6-[4-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 118140571) has the molecular formula C101H119F3N30O6 and a molecular weight of 1906.26 g/mol. Its IUPAC name is 3-[(3R)-3-[[6-[4-[[4-(2-aminoethoxy)phenyl]methyl]piperazin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[2-(dimethylamino)ethyl-[5-fluoro-6-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-fluoro-6-[4-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[(3R)-3-[[6-[4-[[4-(2-aminoethoxy)phenyl]methyl]piperazin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[2-(dimethylamino)ethyl-[5-fluoro-6-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-fluoro-6-[4-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
PubChem CID118140571
Molecular FormulaC101H119F3N30O6
Molecular Weight1906.26 g/mol
Exact Mass1904.99
IUPAC Name3-[(3R)-3-[[6-[4-[[4-(2-aminoethoxy)phenyl]methyl]piperazin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[2-(dimethylamino)ethyl-[5-fluoro-6-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-fluoro-6-[4-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
SMILESCN(C)CCN(c1nc(-c2cnn3ccccc23)nc(N2CCN(Cc3cccc(O)c3)CC2)c1F)[C@@H]1CCCN(C(=O)CC#N)C1.N#CCC(=O)N1CCC[C@@H](Nc2nc(-c3cnn4ccccc34)nc(N3CCN(C4CCN(Cc5cccc(O)c5)CC4)CC3)c2F)C1.N#CCC(=O)N1CCC[C@@H](Nc2nc(-c3cnn4ccccc34)nc(N3CCN(Cc4ccc(OCCN)cc4)CC3)c2F)C1
InChIInChI=1S/C35H41FN10O2.C34H41FN10O2.C32H37FN10O2/c36-32-34(39-26-6-4-13-45(24-26)31(48)9-12-37)40-33(29-22-38-46-14-2-1-8-30(29)46)41-35(32)44-19-17-43(18-20-44)27-10-15-42(16-11-27)23-25-5-3-7-28(47)21-25;1-40(2)15-20-44(26-8-6-13-43(24-26)30(47)11-12-36)34-31(35)33(38-32(39-34)28-22-37-45-14-4-3-10-29(28)45)42-18-16-41(17-19-42)23-25-7-5-9-27(46)21-25;33-29-31(37-24-4-3-13-42(22-24)28(44)10-11-34)38-30(26-20-36-43-14-2-1-5-27(26)43)39-32(29)41-17-15-40(16-18-41)21-23-6-8-25(9-7-23)45-19-12-35/h1-3,5,7-8,14,21-22,26-27,47H,4,6,9-11,13,15-20,23-24H2,(H,39,40,41);3-5,7,9-10,14,21-22,26,46H,6,8,11,13,15-20,23-24H2,1-2H3;1-2,5-9,14,20,24H,3-4,10,12-13,15-19,21-22,35H2,(H,37,38,39)/t2*26-;24-/m111/s1
InChIKeySRLUJACTJUVGBY-PACFMQPOSA-N
XLogP9.88
TPSA390.47 Ų
H-Bond Donors5
H-Bond Acceptors33
Rotatable Bonds28
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001906.26
LogP ≤ 59.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1033

Analyze 3-[(3R)-3-[[6-[4-[[4-(2-aminoethoxy)phenyl]methyl]piperazin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[2-(dimethylamino)ethyl-[5-fluoro-6-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-fluoro-6-[4-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[[6-[4-[[4-(2-aminoethoxy)phenyl]methyl]piperazin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[2-(dimethylamino)ethyl-[5-fluoro-6-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-fluoro-6-[4-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[(3R)-3-[[6-[4-[[4-(2-aminoethoxy)phenyl]methyl]piperazin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[2-(dimethylamino)ethyl-[5-fluoro-6-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-fluoro-6-[4-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (CID 118140571) is 3-[(3R)-3-[[6-[4-[[4-(2-aminoethoxy)phenyl]methyl]piperazin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[2-(dimethylamino)ethyl-[5-fluoro-6-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-fluoro-6-[4-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[(3R)-3-[[6-[4-[[4-(2-aminoethoxy)phenyl]methyl]piperazin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[2-(dimethylamino)ethyl-[5-fluoro-6-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-fluoro-6-[4-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[(3R)-3-[[6-[4-[[4-(2-aminoethoxy)phenyl]methyl]piperazin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[2-(dimethylamino)ethyl-[5-fluoro-6-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-fluoro-6-[4-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is CN(C)CCN(c1nc(-c2cnn3ccccc23)nc(N2CCN(Cc3cccc(O)c3)CC2)c1F)[C@@H]1CCCN(C(=O)CC#N)C1.N#CCC(=O)N1CCC[C@@H](Nc2nc(-c3cnn4ccccc34)nc(N3CCN(C4CCN(Cc5cccc(O)c5)CC4)CC3)c2F)C1.N#CCC(=O)N1CCC[C@@H](Nc2nc(-c3cnn4ccccc34)nc(N3CCN(Cc4ccc(OCCN)cc4)CC3)c2F)C1.
What is the InChIKey of 3-[(3R)-3-[[6-[4-[[4-(2-aminoethoxy)phenyl]methyl]piperazin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[2-(dimethylamino)ethyl-[5-fluoro-6-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-fluoro-6-[4-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The InChIKey is SRLUJACTJUVGBY-PACFMQPOSA-N. The full InChI is InChI=1S/C35H41FN10O2.C34H41FN10O2.C32H37FN10O2/c36-32-34(39-26-6-4-13-45(24-26)31(48)9-12-37)40-33(29-22-38-46-14-2-1-8-30(29)46)41-35(32)44-19-17-43(18-20-44)27-10-15-42(16-11-27)23-25-5-3-7-28(47)21-25;1-40(2)15-20-44(26-8-6-13-43(24-26)30(47)11-12-36)34-31(35)33(38-32(39-34)28-22-37-45-14-4-3-10-29(28)45)42-18-16-41(17-19-42)23-25-7-5-9-27(46)21-25;33-29-31(37-24-4-3-13-42(22-24)28(44)10-11-34)38-30(26-20-36-43-14-2-1-5-27(26)43)39-32(29)41-17-15-40(16-18-41)21-23-6-8-25(9-7-23)45-19-12-35/h1-3,5,7-8,14,21-22,26-27,47H,4,6,9-11,13,15-20,23-24H2,(H,39,40,41);3-5,7,9-10,14,21-22,26,46H,6,8,11,13,15-20,23-24H2,1-2H3;1-2,5-9,14,20,24H,3-4,10,12-13,15-19,21-22,35H2,(H,37,38,39)/t2*26-;24-/m111/s1.
What are the key properties of 3-[(3R)-3-[[6-[4-[[4-(2-aminoethoxy)phenyl]methyl]piperazin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[2-(dimethylamino)ethyl-[5-fluoro-6-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-fluoro-6-[4-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
3-[(3R)-3-[[6-[4-[[4-(2-aminoethoxy)phenyl]methyl]piperazin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[2-(dimethylamino)ethyl-[5-fluoro-6-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-fluoro-6-[4-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 1906.26 g/mol, XLogP of 9.88, 28 rotatable bonds, 5 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-[[6-[4-[[4-(2-aminoethoxy)phenyl]methyl]piperazin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[2-(dimethylamino)ethyl-[5-fluoro-6-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-fluoro-6-[4-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 118140571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).