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

C23H26ClN5O3 — CID 134282881

IUPAC(2S)-N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-2-methoxypropanamide
SMILESCO[C@@H](C)C(=O)NC1CCC(Nc2ncnc3[nH]cc(C(=O)c4ccccc4Cl)c23)CC1
InChIInChI=1S/C23H26ClN5O3/c1-13(32-2)23(31)29-15-9-7-14(8-10-15)28-22-19-17(11-25-21(19)26-12-27-22)20(30)16-5-3-4-6-18(16)24/h3-6,11-15H,7-10H2,1-2H3,(H,29,31)(H2,25,26,27,28)/t13-,14?,15?/m0/s1
InChIKeyPBSKZEIOXUCMSI-NFOMZHRRSA-N
MW455.95 g/mol
LogP3.72
Rot. Bonds7

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

(2S)-N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-2-methoxypropanamide (PubChem CID 134282881) 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-methoxypropanamide.

Molecular Properties

Compound Name(2S)-N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-2-methoxypropanamide
PubChem CID134282881
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-methoxypropanamide
SMILESCO[C@@H](C)C(=O)NC1CCC(Nc2ncnc3[nH]cc(C(=O)c4ccccc4Cl)c23)CC1
InChIInChI=1S/C23H26ClN5O3/c1-13(32-2)23(31)29-15-9-7-14(8-10-15)28-22-19-17(11-25-21(19)26-12-27-22)20(30)16-5-3-4-6-18(16)24/h3-6,11-15H,7-10H2,1-2H3,(H,29,31)(H2,25,26,27,28)/t13-,14?,15?/m0/s1
InChIKeyPBSKZEIOXUCMSI-NFOMZHRRSA-N
XLogP3.72
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.95
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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-methoxypropanamide?
The IUPAC name of (2S)-N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-2-methoxypropanamide (CID 134282881) is (2S)-N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-2-methoxypropanamide.
What is the SMILES notation for (2S)-N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-2-methoxypropanamide?
The canonical SMILES for (2S)-N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-2-methoxypropanamide is CO[C@@H](C)C(=O)NC1CCC(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-methoxypropanamide?
The InChIKey is PBSKZEIOXUCMSI-NFOMZHRRSA-N. The full InChI is InChI=1S/C23H26ClN5O3/c1-13(32-2)23(31)29-15-9-7-14(8-10-15)28-22-19-17(11-25-21(19)26-12-27-22)20(30)16-5-3-4-6-18(16)24/h3-6,11-15H,7-10H2,1-2H3,(H,29,31)(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-methoxypropanamide?
(2S)-N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-2-methoxypropanamide has a molecular weight of 455.95 g/mol, XLogP of 3.72, 7 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-methoxypropanamide is sourced from PubChem (CID 134282881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).