2-(dimethylamino)ethyl 4-[[4-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]piperazin-1-yl]methyl]benzoate

C35H41FN10O3 — CID 118140526

IUPAC2-(dimethylamino)ethyl 4-[[4-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]piperazin-1-yl]methyl]benzoate
SMILESCN(C)CCOC(=O)c1ccc(CN2CCN(c3nc(-c4cnn5ccccc45)nc(N[C@@H]4CCCN(C(=O)CC#N)C4)c3F)CC2)cc1
InChIInChI=1S/C35H41FN10O3/c1-42(2)20-21-49-35(48)26-10-8-25(9-11-26)23-43-16-18-44(19-17-43)34-31(36)33(39-27-6-5-14-45(24-27)30(47)12-13-37)40-32(41-34)28-22-38-46-15-4-3-7-29(28)46/h3-4,7-11,15,22,27H,5-6,12,14,16-21,23-24H2,1-2H3,(H,39,40,41)/t27-/m1/s1
InChIKeyIHFAVDVKAPBTND-HHHXNRCGSA-N
MW668.78 g/mol
LogP3.29
Rot. Bonds11

About 2-(dimethylamino)ethyl 4-[[4-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]piperazin-1-yl]methyl]benzoate

2-(dimethylamino)ethyl 4-[[4-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]piperazin-1-yl]methyl]benzoate (PubChem CID 118140526) has the molecular formula C35H41FN10O3 and a molecular weight of 668.78 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 4-[[4-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]piperazin-1-yl]methyl]benzoate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 4-[[4-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]piperazin-1-yl]methyl]benzoate
PubChem CID118140526
Molecular FormulaC35H41FN10O3
Molecular Weight668.78 g/mol
Exact Mass668.33
IUPAC Name2-(dimethylamino)ethyl 4-[[4-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]piperazin-1-yl]methyl]benzoate
SMILESCN(C)CCOC(=O)c1ccc(CN2CCN(c3nc(-c4cnn5ccccc45)nc(N[C@@H]4CCCN(C(=O)CC#N)C4)c3F)CC2)cc1
InChIInChI=1S/C35H41FN10O3/c1-42(2)20-21-49-35(48)26-10-8-25(9-11-26)23-43-16-18-44(19-17-43)34-31(36)33(39-27-6-5-14-45(24-27)30(47)12-13-37)40-32(41-34)28-22-38-46-15-4-3-7-29(28)46/h3-4,7-11,15,22,27H,5-6,12,14,16-21,23-24H2,1-2H3,(H,39,40,41)/t27-/m1/s1
InChIKeyIHFAVDVKAPBTND-HHHXNRCGSA-N
XLogP3.29
TPSA135.23 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.78
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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

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Related Compounds

US10759793, Example 17
CID 118140507
US10759793, Example 30
CID 124125709
US10759793, Example 79
CID 124125740
US10759793, Example 85
CID 124125793
Methyl 4-(8-(6-(2-methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoate
CID 71525614
US10759793, Example 38
CID 124125666
US10759793, Example 46
CID 124125668
4-[4-amino-1-[(3R)-1-[(E)-2-cyano-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enoyl]piperidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]-N-(4-fluoro-2-pyridinyl)benzamide
CID 124160896
US10144734, Example 309
CID 134435321
US10144734, Example 391
CID 134435339
4-[4-amino-1-[(3R)-1-[(E)-2-cyano-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enoyl]piperidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide
CID 124160762
US11618753, Example 1720
CID 139349050

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 4-[[4-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]piperazin-1-yl]methyl]benzoate?
The IUPAC name of 2-(dimethylamino)ethyl 4-[[4-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]piperazin-1-yl]methyl]benzoate (CID 118140526) is 2-(dimethylamino)ethyl 4-[[4-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]piperazin-1-yl]methyl]benzoate.
What is the SMILES notation for 2-(dimethylamino)ethyl 4-[[4-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]piperazin-1-yl]methyl]benzoate?
The canonical SMILES for 2-(dimethylamino)ethyl 4-[[4-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]piperazin-1-yl]methyl]benzoate is CN(C)CCOC(=O)c1ccc(CN2CCN(c3nc(-c4cnn5ccccc45)nc(N[C@@H]4CCCN(C(=O)CC#N)C4)c3F)CC2)cc1.
What is the InChIKey of 2-(dimethylamino)ethyl 4-[[4-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]piperazin-1-yl]methyl]benzoate?
The InChIKey is IHFAVDVKAPBTND-HHHXNRCGSA-N. The full InChI is InChI=1S/C35H41FN10O3/c1-42(2)20-21-49-35(48)26-10-8-25(9-11-26)23-43-16-18-44(19-17-43)34-31(36)33(39-27-6-5-14-45(24-27)30(47)12-13-37)40-32(41-34)28-22-38-46-15-4-3-7-29(28)46/h3-4,7-11,15,22,27H,5-6,12,14,16-21,23-24H2,1-2H3,(H,39,40,41)/t27-/m1/s1.
What are the key properties of 2-(dimethylamino)ethyl 4-[[4-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]piperazin-1-yl]methyl]benzoate?
2-(dimethylamino)ethyl 4-[[4-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]piperazin-1-yl]methyl]benzoate has a molecular weight of 668.78 g/mol, XLogP of 3.29, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 4-[[4-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]piperazin-1-yl]methyl]benzoate is sourced from PubChem (CID 118140526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).