(2S)-N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-2-hydroxy-N-methylpropanamide

C23H26ClN5O3 — CID 134282914

IUPAC(2S)-N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-2-hydroxy-N-methylpropanamide
SMILESC[C@H](O)C(=O)N(C)C1CCC(Nc2ncnc3[nH]cc(C(=O)c4ccccc4Cl)c23)CC1
InChIInChI=1S/C23H26ClN5O3/c1-13(30)23(32)29(2)15-9-7-14(8-10-15)28-22-19-17(11-25-21(19)26-12-27-22)20(31)16-5-3-4-6-18(16)24/h3-6,11-15,30H,7-10H2,1-2H3,(H2,25,26,27,28)/t13-,14?,15?/m0/s1
InChIKeySCNJTEJBOPDBIC-NFOMZHRRSA-N
MW455.95 g/mol
LogP3.40
Rot. Bonds6

About (2S)-N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-2-hydroxy-N-methylpropanamide

(2S)-N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-2-hydroxy-N-methylpropanamide (PubChem CID 134282914) has the molecular formula C23H26ClN5O3 and a molecular weight of 455.95 g/mol. Its IUPAC name is (2S)-N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-2-hydroxy-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-2-hydroxy-N-methylpropanamide
PubChem CID134282914
Molecular FormulaC23H26ClN5O3
Molecular Weight455.95 g/mol
Exact Mass455.17
IUPAC Name(2S)-N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-2-hydroxy-N-methylpropanamide
SMILESC[C@H](O)C(=O)N(C)C1CCC(Nc2ncnc3[nH]cc(C(=O)c4ccccc4Cl)c23)CC1
InChIInChI=1S/C23H26ClN5O3/c1-13(30)23(32)29(2)15-9-7-14(8-10-15)28-22-19-17(11-25-21(19)26-12-27-22)20(31)16-5-3-4-6-18(16)24/h3-6,11-15,30H,7-10H2,1-2H3,(H2,25,26,27,28)/t13-,14?,15?/m0/s1
InChIKeySCNJTEJBOPDBIC-NFOMZHRRSA-N
XLogP3.40
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.95
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(4-Amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(4-chlorophenyl)urea
CID 10253133
N-[5-[2-amino-7-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-(4-chlorophenyl)acetamide
CID 66571443
N-[1-(2-chlorophenyl)-2-hydroxyethyl]-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-carboxamide
CID 127053800
4-[[6-(5-chloro-2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide
CID 155532120
1-[6-[3-(2-chlorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 122183173
2-(4-chlorophenyl)-N-[2-oxo-5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)piperidin-3-yl]acetamide
CID 90684021
(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
N-(cis-4-((5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)cyclohexyl)propionamide
CID 134282816
(4-((cis-4-aminocyclohexyl)amino)-2-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl)(o-tolyl)methanone
CID 134282822

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-2-hydroxy-N-methylpropanamide?
The IUPAC name of (2S)-N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-2-hydroxy-N-methylpropanamide (CID 134282914) is (2S)-N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-2-hydroxy-N-methylpropanamide.
What is the SMILES notation for (2S)-N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-2-hydroxy-N-methylpropanamide?
The canonical SMILES for (2S)-N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-2-hydroxy-N-methylpropanamide is C[C@H](O)C(=O)N(C)C1CCC(Nc2ncnc3[nH]cc(C(=O)c4ccccc4Cl)c23)CC1.
What is the InChIKey of (2S)-N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-2-hydroxy-N-methylpropanamide?
The InChIKey is SCNJTEJBOPDBIC-NFOMZHRRSA-N. The full InChI is InChI=1S/C23H26ClN5O3/c1-13(30)23(32)29(2)15-9-7-14(8-10-15)28-22-19-17(11-25-21(19)26-12-27-22)20(31)16-5-3-4-6-18(16)24/h3-6,11-15,30H,7-10H2,1-2H3,(H2,25,26,27,28)/t13-,14?,15?/m0/s1.
What are the key properties of (2S)-N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-2-hydroxy-N-methylpropanamide?
(2S)-N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-2-hydroxy-N-methylpropanamide has a molecular weight of 455.95 g/mol, XLogP of 3.40, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-2-hydroxy-N-methylpropanamide is sourced from PubChem (CID 134282914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).