3-[(3R,5S)-3-[[1-[[(3R,5R)-1-(2-cyanoacetyl)-5-[[1-[(3S,5R)-1-(2-cyanoacetyl)-5-[[1-[[(3R,5R)-1-(2-cyanoacetyl)-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-3-yl]methyl]-5-[4-(hydroxymethyl)-2-pyridinyl]pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(4-methyl-2-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]methyl]-5-(6-methyl-2-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile

C85H85N25O5 — CID 155258828

IUPAC3-[(3R,5S)-3-[[1-[[(3R,5R)-1-(2-cyanoacetyl)-5-[[1-[(3S,5R)-1-(2-cyanoacetyl)-5-[[1-[[(3R,5R)-1-(2-cyanoacetyl)-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-3-yl]methyl]-5-[4-(hydroxymethyl)-2-pyridinyl]pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(4-methyl-2-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]methyl]-5-(6-methyl-2-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile
SMILESCc1ccnc(-c2cnc3c(ccn3[C@H]3C[C@@H](Nc4c(-c5cc(CO)ccn5)cnc5c4ccn5C[C@H]4C[C@@H](Nc5c(-c6ccncn6)cnc6[nH]ccc56)CN(C(=O)CC#N)C4)CN(C(=O)CC#N)C3)c2N[C@@H]2C[C@H](Cn3ccc4c(N[C@@H]5C[C@H](C)CN(C(=O)CC#N)C5)c(-c5cccc(C)n5)cnc43)CN(C(=O)CC#N)C2)c1
InChIInChI=1S/C85H85N25O5/c1-51-11-23-91-72(30-51)68-38-97-85-65(81(68)102-59-32-56(43-108(46-59)76(114)9-20-88)41-104-26-15-63-79(67(36-95-83(63)104)71-6-4-5-53(3)99-71)100-57-29-52(2)39-106(44-57)74(112)7-18-86)17-28-110(85)61-34-60(47-109(48-61)77(115)10-21-89)103-80-64-16-27-105(84(64)96-37-69(80)73-33-54(49-111)12-24-92-73)40-55-31-58(45-107(42-55)75(113)8-19-87)101-78-62-13-25-93-82(62)94-35-66(78)70-14-22-90-50-98-70/h4-6,11-17,22-28,30,33,35-38,50,52,55-61,111H,7-10,29,31-32,34,39-49H2,1-3H3,(H,95,100)(H,96,103)(H,97,102)(H2,93,94,101)/t52-,55+,56+,57+,58+,59+,60+,61-/m0/s1
InChIKeyZSKACUBOIHBIIV-DZDMRKPUSA-N
MW1536.78 g/mol
LogP10.58
Rot. Bonds22

About 3-[(3R,5S)-3-[[1-[[(3R,5R)-1-(2-cyanoacetyl)-5-[[1-[(3S,5R)-1-(2-cyanoacetyl)-5-[[1-[[(3R,5R)-1-(2-cyanoacetyl)-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-3-yl]methyl]-5-[4-(hydroxymethyl)-2-pyridinyl]pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(4-methyl-2-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]methyl]-5-(6-methyl-2-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile

3-[(3R,5S)-3-[[1-[[(3R,5R)-1-(2-cyanoacetyl)-5-[[1-[(3S,5R)-1-(2-cyanoacetyl)-5-[[1-[[(3R,5R)-1-(2-cyanoacetyl)-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-3-yl]methyl]-5-[4-(hydroxymethyl)-2-pyridinyl]pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(4-methyl-2-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]methyl]-5-(6-methyl-2-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile (PubChem CID 155258828) has the molecular formula C85H85N25O5 and a molecular weight of 1536.78 g/mol. Its IUPAC name is 3-[(3R,5S)-3-[[1-[[(3R,5R)-1-(2-cyanoacetyl)-5-[[1-[(3S,5R)-1-(2-cyanoacetyl)-5-[[1-[[(3R,5R)-1-(2-cyanoacetyl)-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-3-yl]methyl]-5-[4-(hydroxymethyl)-2-pyridinyl]pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(4-methyl-2-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]methyl]-5-(6-methyl-2-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[(3R,5S)-3-[[1-[[(3R,5R)-1-(2-cyanoacetyl)-5-[[1-[(3S,5R)-1-(2-cyanoacetyl)-5-[[1-[[(3R,5R)-1-(2-cyanoacetyl)-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-3-yl]methyl]-5-[4-(hydroxymethyl)-2-pyridinyl]pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(4-methyl-2-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]methyl]-5-(6-methyl-2-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile
PubChem CID155258828
Molecular FormulaC85H85N25O5
Molecular Weight1536.78 g/mol
Exact Mass1535.72
IUPAC Name3-[(3R,5S)-3-[[1-[[(3R,5R)-1-(2-cyanoacetyl)-5-[[1-[(3S,5R)-1-(2-cyanoacetyl)-5-[[1-[[(3R,5R)-1-(2-cyanoacetyl)-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-3-yl]methyl]-5-[4-(hydroxymethyl)-2-pyridinyl]pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(4-methyl-2-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]methyl]-5-(6-methyl-2-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile
SMILESCc1ccnc(-c2cnc3c(ccn3[C@H]3C[C@@H](Nc4c(-c5cc(CO)ccn5)cnc5c4ccn5C[C@H]4C[C@@H](Nc5c(-c6ccncn6)cnc6[nH]ccc56)CN(C(=O)CC#N)C4)CN(C(=O)CC#N)C3)c2N[C@@H]2C[C@H](Cn3ccc4c(N[C@@H]5C[C@H](C)CN(C(=O)CC#N)C5)c(-c5cccc(C)n5)cnc43)CN(C(=O)CC#N)C2)c1
InChIInChI=1S/C85H85N25O5/c1-51-11-23-91-72(30-51)68-38-97-85-65(81(68)102-59-32-56(43-108(46-59)76(114)9-20-88)41-104-26-15-63-79(67(36-95-83(63)104)71-6-4-5-53(3)99-71)100-57-29-52(2)39-106(44-57)74(112)7-18-86)17-28-110(85)61-34-60(47-109(48-61)77(115)10-21-89)103-80-64-16-27-105(84(64)96-37-69(80)73-33-54(49-111)12-24-92-73)40-55-31-58(45-107(42-55)75(113)8-19-87)101-78-62-13-25-93-82(62)94-35-66(78)70-14-22-90-50-98-70/h4-6,11-17,22-28,30,33,35-38,50,52,55-61,111H,7-10,29,31-32,34,39-49H2,1-3H3,(H,95,100)(H,96,103)(H,97,102)(H2,93,94,101)/t52-,55+,56+,57+,58+,59+,60+,61-/m0/s1
InChIKeyZSKACUBOIHBIIV-DZDMRKPUSA-N
XLogP10.58
TPSA391.34 Ų
H-Bond Donors6
H-Bond Acceptors25
Rotatable Bonds22
Heavy Atoms115
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001536.78
LogP ≤ 510.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1025

Analyze 3-[(3R,5S)-3-[[1-[[(3R,5R)-1-(2-cyanoacetyl)-5-[[1-[(3S,5R)-1-(2-cyanoacetyl)-5-[[1-[[(3R,5R)-1-(2-cyanoacetyl)-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-3-yl]methyl]-5-[4-(hydroxymethyl)-2-pyridinyl]pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(4-methyl-2-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]methyl]-5-(6-methyl-2-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,5S)-3-[[1-[[(3R,5R)-1-(2-cyanoacetyl)-5-[[1-[(3S,5R)-1-(2-cyanoacetyl)-5-[[1-[[(3R,5R)-1-(2-cyanoacetyl)-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-3-yl]methyl]-5-[4-(hydroxymethyl)-2-pyridinyl]pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(4-methyl-2-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]methyl]-5-(6-methyl-2-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[(3R,5S)-3-[[1-[[(3R,5R)-1-(2-cyanoacetyl)-5-[[1-[(3S,5R)-1-(2-cyanoacetyl)-5-[[1-[[(3R,5R)-1-(2-cyanoacetyl)-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-3-yl]methyl]-5-[4-(hydroxymethyl)-2-pyridinyl]pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(4-methyl-2-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]methyl]-5-(6-methyl-2-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile (CID 155258828) is 3-[(3R,5S)-3-[[1-[[(3R,5R)-1-(2-cyanoacetyl)-5-[[1-[(3S,5R)-1-(2-cyanoacetyl)-5-[[1-[[(3R,5R)-1-(2-cyanoacetyl)-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-3-yl]methyl]-5-[4-(hydroxymethyl)-2-pyridinyl]pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(4-methyl-2-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]methyl]-5-(6-methyl-2-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[(3R,5S)-3-[[1-[[(3R,5R)-1-(2-cyanoacetyl)-5-[[1-[(3S,5R)-1-(2-cyanoacetyl)-5-[[1-[[(3R,5R)-1-(2-cyanoacetyl)-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-3-yl]methyl]-5-[4-(hydroxymethyl)-2-pyridinyl]pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(4-methyl-2-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]methyl]-5-(6-methyl-2-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[(3R,5S)-3-[[1-[[(3R,5R)-1-(2-cyanoacetyl)-5-[[1-[(3S,5R)-1-(2-cyanoacetyl)-5-[[1-[[(3R,5R)-1-(2-cyanoacetyl)-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-3-yl]methyl]-5-[4-(hydroxymethyl)-2-pyridinyl]pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(4-methyl-2-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]methyl]-5-(6-methyl-2-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile is Cc1ccnc(-c2cnc3c(ccn3[C@H]3C[C@@H](Nc4c(-c5cc(CO)ccn5)cnc5c4ccn5C[C@H]4C[C@@H](Nc5c(-c6ccncn6)cnc6[nH]ccc56)CN(C(=O)CC#N)C4)CN(C(=O)CC#N)C3)c2N[C@@H]2C[C@H](Cn3ccc4c(N[C@@H]5C[C@H](C)CN(C(=O)CC#N)C5)c(-c5cccc(C)n5)cnc43)CN(C(=O)CC#N)C2)c1.
What is the InChIKey of 3-[(3R,5S)-3-[[1-[[(3R,5R)-1-(2-cyanoacetyl)-5-[[1-[(3S,5R)-1-(2-cyanoacetyl)-5-[[1-[[(3R,5R)-1-(2-cyanoacetyl)-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-3-yl]methyl]-5-[4-(hydroxymethyl)-2-pyridinyl]pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(4-methyl-2-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]methyl]-5-(6-methyl-2-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile?
The InChIKey is ZSKACUBOIHBIIV-DZDMRKPUSA-N. The full InChI is InChI=1S/C85H85N25O5/c1-51-11-23-91-72(30-51)68-38-97-85-65(81(68)102-59-32-56(43-108(46-59)76(114)9-20-88)41-104-26-15-63-79(67(36-95-83(63)104)71-6-4-5-53(3)99-71)100-57-29-52(2)39-106(44-57)74(112)7-18-86)17-28-110(85)61-34-60(47-109(48-61)77(115)10-21-89)103-80-64-16-27-105(84(64)96-37-69(80)73-33-54(49-111)12-24-92-73)40-55-31-58(45-107(42-55)75(113)8-19-87)101-78-62-13-25-93-82(62)94-35-66(78)70-14-22-90-50-98-70/h4-6,11-17,22-28,30,33,35-38,50,52,55-61,111H,7-10,29,31-32,34,39-49H2,1-3H3,(H,95,100)(H,96,103)(H,97,102)(H2,93,94,101)/t52-,55+,56+,57+,58+,59+,60+,61-/m0/s1.
What are the key properties of 3-[(3R,5S)-3-[[1-[[(3R,5R)-1-(2-cyanoacetyl)-5-[[1-[(3S,5R)-1-(2-cyanoacetyl)-5-[[1-[[(3R,5R)-1-(2-cyanoacetyl)-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-3-yl]methyl]-5-[4-(hydroxymethyl)-2-pyridinyl]pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(4-methyl-2-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]methyl]-5-(6-methyl-2-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile?
3-[(3R,5S)-3-[[1-[[(3R,5R)-1-(2-cyanoacetyl)-5-[[1-[(3S,5R)-1-(2-cyanoacetyl)-5-[[1-[[(3R,5R)-1-(2-cyanoacetyl)-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-3-yl]methyl]-5-[4-(hydroxymethyl)-2-pyridinyl]pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(4-methyl-2-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]methyl]-5-(6-methyl-2-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 1536.78 g/mol, XLogP of 10.58, 22 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,5S)-3-[[1-[[(3R,5R)-1-(2-cyanoacetyl)-5-[[1-[(3S,5R)-1-(2-cyanoacetyl)-5-[[1-[[(3R,5R)-1-(2-cyanoacetyl)-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-3-yl]methyl]-5-[4-(hydroxymethyl)-2-pyridinyl]pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(4-methyl-2-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]methyl]-5-(6-methyl-2-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 155258828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).