N-[4-[5-deuterio-4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-4-[[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide

C31H34N8O3 — CID 167427811

IUPACN-[4-[5-deuterio-4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-4-[[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide
SMILES[2H]c1c(-c2ccc(NC(=O)c3cc(CN4CCC[C@H](NC(=O)C=C)C4)ccn3)cc2)[nH]c2ncnc(N3C([2H])([2H])C([2H])([2H])OC([2H])([2H])C3([2H])[2H])c12
InChIInChI=1S/C31H34N8O3/c1-2-28(40)35-24-4-3-11-38(19-24)18-21-9-10-32-27(16-21)31(41)36-23-7-5-22(6-8-23)26-17-25-29(37-26)33-20-34-30(25)39-12-14-42-15-13-39/h2,5-10,16-17,20,24H,1,3-4,11-15,18-19H2,(H,35,40)(H,36,41)(H,33,34,37)/t24-/m0/s1/i12D2,13D2,14D2,15D2,17D
InChIKeyCPRLHPSXWZTPMC-AVASZRTOSA-N
MW575.72 g/mol
LogP3.38
Rot. Bonds8

About N-[4-[5-deuterio-4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-4-[[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide

N-[4-[5-deuterio-4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-4-[[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide (PubChem CID 167427811) has the molecular formula C31H34N8O3 and a molecular weight of 575.72 g/mol. Its IUPAC name is N-[4-[5-deuterio-4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-4-[[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[5-deuterio-4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-4-[[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide
PubChem CID167427811
Molecular FormulaC31H34N8O3
Molecular Weight575.72 g/mol
Exact Mass575.33
IUPAC NameN-[4-[5-deuterio-4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-4-[[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide
SMILES[2H]c1c(-c2ccc(NC(=O)c3cc(CN4CCC[C@H](NC(=O)C=C)C4)ccn3)cc2)[nH]c2ncnc(N3C([2H])([2H])C([2H])([2H])OC([2H])([2H])C3([2H])[2H])c12
InChIInChI=1S/C31H34N8O3/c1-2-28(40)35-24-4-3-11-38(19-24)18-21-9-10-32-27(16-21)31(41)36-23-7-5-22(6-8-23)26-17-25-29(37-26)33-20-34-30(25)39-12-14-42-15-13-39/h2,5-10,16-17,20,24H,1,3-4,11-15,18-19H2,(H,35,40)(H,36,41)(H,33,34,37)/t24-/m0/s1/i12D2,13D2,14D2,15D2,17D
InChIKeyCPRLHPSXWZTPMC-AVASZRTOSA-N
XLogP3.38
TPSA128.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.72
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[4-[5-deuterio-4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-4-[[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide with MolForge

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Related Compounds

N-[4-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-4-[[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide
CID 172556639
N-[4-[4-(4-hydroxy-4-methylpiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-4-[[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide
CID 167122217
N-[4-[4-(4-cyclopropylpiperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-4-[[3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide
CID 174225568
ethane;N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[3-(prop-2-enoylamino)pyrrolidin-1-yl]methyl]pyridine-2-carboxamide
CID 170592841
N-[4-[4-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-4-[[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide
CID 164539305
N-[4-(4-morpholin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]-4-[[3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide
CID 174225594
N-[4-[4-[(1R,6S)-3-oxabicyclo[4.2.0]octan-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-4-[[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide
CID 164539151
tert-butyl N-[(3R)-1-[[2-[[4-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]carbamoyl]-4-pyridinyl]methyl]piperidin-3-yl]carbamate
CID 172556645
4-[[(3R)-3-[2-(8-azabicyclo[3.2.1]octan-8-ylmethyl)prop-2-enoylamino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide
CID 172623948
4-[[(3R)-3-aminopiperidin-1-yl]methyl]-N-[4-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]pyridine-2-carboxamide
CID 172556647
4-[[(3R)-3-[2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-enoylamino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide
CID 172623893
N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[3-[(E)-prop-1-enyl]sulfonylpiperidin-1-yl]methyl]pyridine-2-carboxamide
CID 172623370

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-deuterio-4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-4-[[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide?
The IUPAC name of N-[4-[5-deuterio-4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-4-[[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide (CID 167427811) is N-[4-[5-deuterio-4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-4-[[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[4-[5-deuterio-4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-4-[[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide?
The canonical SMILES for N-[4-[5-deuterio-4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-4-[[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide is [2H]c1c(-c2ccc(NC(=O)c3cc(CN4CCC[C@H](NC(=O)C=C)C4)ccn3)cc2)[nH]c2ncnc(N3C([2H])([2H])C([2H])([2H])OC([2H])([2H])C3([2H])[2H])c12.
What is the InChIKey of N-[4-[5-deuterio-4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-4-[[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide?
The InChIKey is CPRLHPSXWZTPMC-AVASZRTOSA-N. The full InChI is InChI=1S/C31H34N8O3/c1-2-28(40)35-24-4-3-11-38(19-24)18-21-9-10-32-27(16-21)31(41)36-23-7-5-22(6-8-23)26-17-25-29(37-26)33-20-34-30(25)39-12-14-42-15-13-39/h2,5-10,16-17,20,24H,1,3-4,11-15,18-19H2,(H,35,40)(H,36,41)(H,33,34,37)/t24-/m0/s1/i12D2,13D2,14D2,15D2,17D.
What are the key properties of N-[4-[5-deuterio-4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-4-[[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide?
N-[4-[5-deuterio-4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-4-[[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide has a molecular weight of 575.72 g/mol, XLogP of 3.38, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-deuterio-4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-4-[[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 167427811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).