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

C24H26ClN5O3 — CID 134282770

IUPAC(2S)-N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]oxolane-2-carboxamide
SMILESO=C(c1ccccc1Cl)c1c[nH]c2ncnc(NC3CCC(NC(=O)[C@@H]4CCCO4)CC3)c12
InChIInChI=1S/C24H26ClN5O3/c25-18-5-2-1-4-16(18)21(31)17-12-26-22-20(17)23(28-13-27-22)29-14-7-9-15(10-8-14)30-24(32)19-6-3-11-33-19/h1-2,4-5,12-15,19H,3,6-11H2,(H,30,32)(H2,26,27,28,29)/t14?,15?,19-/m0/s1
InChIKeyLZMISVHHIVLUBB-ZOJXTTQQSA-N
MW467.96 g/mol
LogP3.86
Rot. Bonds6

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

(2S)-N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]oxolane-2-carboxamide (PubChem CID 134282770) has the molecular formula C24H26ClN5O3 and a molecular weight of 467.96 g/mol. Its IUPAC name is (2S)-N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]oxolane-2-carboxamide
PubChem CID134282770
Molecular FormulaC24H26ClN5O3
Molecular Weight467.96 g/mol
Exact Mass467.17
IUPAC Name(2S)-N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]oxolane-2-carboxamide
SMILESO=C(c1ccccc1Cl)c1c[nH]c2ncnc(NC3CCC(NC(=O)[C@@H]4CCCO4)CC3)c12
InChIInChI=1S/C24H26ClN5O3/c25-18-5-2-1-4-16(18)21(31)17-12-26-22-20(17)23(28-13-27-22)29-14-7-9-15(10-8-14)30-24(32)19-6-3-11-33-19/h1-2,4-5,12-15,19H,3,6-11H2,(H,30,32)(H2,26,27,28,29)/t14?,15?,19-/m0/s1
InChIKeyLZMISVHHIVLUBB-ZOJXTTQQSA-N
XLogP3.86
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.96
LogP ≤ 53.86
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]oxolane-2-carboxamide?
The IUPAC name of (2S)-N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]oxolane-2-carboxamide (CID 134282770) is (2S)-N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]oxolane-2-carboxamide.
What is the SMILES notation for (2S)-N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]oxolane-2-carboxamide?
The canonical SMILES for (2S)-N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]oxolane-2-carboxamide is O=C(c1ccccc1Cl)c1c[nH]c2ncnc(NC3CCC(NC(=O)[C@@H]4CCCO4)CC3)c12.
What is the InChIKey of (2S)-N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]oxolane-2-carboxamide?
The InChIKey is LZMISVHHIVLUBB-ZOJXTTQQSA-N. The full InChI is InChI=1S/C24H26ClN5O3/c25-18-5-2-1-4-16(18)21(31)17-12-26-22-20(17)23(28-13-27-22)29-14-7-9-15(10-8-14)30-24(32)19-6-3-11-33-19/h1-2,4-5,12-15,19H,3,6-11H2,(H,30,32)(H2,26,27,28,29)/t14?,15?,19-/m0/s1.
What are the key properties of (2S)-N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]oxolane-2-carboxamide?
(2S)-N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]oxolane-2-carboxamide has a molecular weight of 467.96 g/mol, XLogP of 3.86, 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]oxolane-2-carboxamide is sourced from PubChem (CID 134282770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).