N-[4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-1-phenylcyclopropane-1-carboxamide

C29H28ClN5O4 — CID 134283055

IUPACN-[4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-1-phenylcyclopropane-1-carboxamide
SMILESO=C(c1cc(NC(=O)C2(c3ccccc3)CC2)ccc1Cl)c1c[nH]c2ncnc(N[C@@H]3CC[C@@H](CO)OC3)c12
InChIInChI=1S/C29H28ClN5O4/c30-23-9-7-18(35-28(38)29(10-11-29)17-4-2-1-3-5-17)12-21(23)25(37)22-13-31-26-24(22)27(33-16-32-26)34-19-6-8-20(14-36)39-15-19/h1-5,7,9,12-13,16,19-20,36H,6,8,10-11,14-15H2,(H,35,38)(H2,31,32,33,34)/t19-,20+/m1/s1
InChIKeyLPTCJRMWDHOKNJ-UXHICEINSA-N
MW546.03 g/mol
LogP4.46
Rot. Bonds8

About N-[4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-1-phenylcyclopropane-1-carboxamide

N-[4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-1-phenylcyclopropane-1-carboxamide (PubChem CID 134283055) has the molecular formula C29H28ClN5O4 and a molecular weight of 546.03 g/mol. Its IUPAC name is N-[4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-1-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-1-phenylcyclopropane-1-carboxamide
PubChem CID134283055
Molecular FormulaC29H28ClN5O4
Molecular Weight546.03 g/mol
Exact Mass545.18
IUPAC NameN-[4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-1-phenylcyclopropane-1-carboxamide
SMILESO=C(c1cc(NC(=O)C2(c3ccccc3)CC2)ccc1Cl)c1c[nH]c2ncnc(N[C@@H]3CC[C@@H](CO)OC3)c12
InChIInChI=1S/C29H28ClN5O4/c30-23-9-7-18(35-28(38)29(10-11-29)17-4-2-1-3-5-17)12-21(23)25(37)22-13-31-26-24(22)27(33-16-32-26)34-19-6-8-20(14-36)39-15-19/h1-5,7,9,12-13,16,19-20,36H,6,8,10-11,14-15H2,(H,35,38)(H2,31,32,33,34)/t19-,20+/m1/s1
InChIKeyLPTCJRMWDHOKNJ-UXHICEINSA-N
XLogP4.46
TPSA129.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.03
LogP ≤ 54.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-1-phenylcyclopropane-1-carboxamide with MolForge

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Related Compounds

N-(4-chloro-3-(4-(((3R,6S)-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl)amino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl)-5,6,7,8-tetrahydroisoquinoline-3-carboxamide
CID 134283258
(S)-N-(cis-4-((5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)cyclohexyl)tetrahydrofuran-2-carboxamide
CID 134282770
N-(4-chloro-3-(4-(((3R,6S)-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl)amino)-7H-pyrrolo[2,3-d] pyrimidine-5-carbonyl)phenyl) benzamide
CID 134282787
(2-chlorophenyl)(4-((trans-4-hydroxy-4-(methoxymethyl)cyclohexyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone
CID 134282805
N-(cis-4-((5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)cyclohexyl)-1-hydroxycyclopropane-1-carboxamide
CID 134282810
(2-chloro-4-(phenylamino)phenyl) (4-(((3R,6S)-6-(hydroxymethyl) tetrahydro-2H-pyran-3-yl)amino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl) methanone
CID 134282854
N-(4-chloro-3-(4-(((3R,6S)-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl)amino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl)tetrahydro-2H-pyran-4-carboxamide
CID 134282868
(R)-N-(cis-4-((5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)cyclohexyl)-2-hydroxypropanamide
CID 134282870
(3-chloro-4-(4-(((3R,6S)-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl)amino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl)(4-methylpiperazin-1-yl)methanone
CID 134282879
(4-chloro-3-(4-(((3R,6S)-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl)amino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl)(3,4-dihydroisoquinolin-2(1H)-yl)methanone
CID 134282880
cis-4-((5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)-N-(tetrahydro-2H-pyran-4-yl)cyclohexane-1-carboxamide
CID 134282884
N-(cis-4-((5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)cyclohexyl)-N-methyl-2-(tetrahydro-2H-pyran-4-yl)acetamide
CID 134282885

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-1-phenylcyclopropane-1-carboxamide?
The IUPAC name of N-[4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-1-phenylcyclopropane-1-carboxamide (CID 134283055) is N-[4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-1-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-1-phenylcyclopropane-1-carboxamide?
The canonical SMILES for N-[4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-1-phenylcyclopropane-1-carboxamide is O=C(c1cc(NC(=O)C2(c3ccccc3)CC2)ccc1Cl)c1c[nH]c2ncnc(N[C@@H]3CC[C@@H](CO)OC3)c12.
What is the InChIKey of N-[4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-1-phenylcyclopropane-1-carboxamide?
The InChIKey is LPTCJRMWDHOKNJ-UXHICEINSA-N. The full InChI is InChI=1S/C29H28ClN5O4/c30-23-9-7-18(35-28(38)29(10-11-29)17-4-2-1-3-5-17)12-21(23)25(37)22-13-31-26-24(22)27(33-16-32-26)34-19-6-8-20(14-36)39-15-19/h1-5,7,9,12-13,16,19-20,36H,6,8,10-11,14-15H2,(H,35,38)(H2,31,32,33,34)/t19-,20+/m1/s1.
What are the key properties of N-[4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-1-phenylcyclopropane-1-carboxamide?
N-[4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-1-phenylcyclopropane-1-carboxamide has a molecular weight of 546.03 g/mol, XLogP of 4.46, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-1-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 134283055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).