4-(cyclopentylmethylamino)-2-(2-methoxy-4-morpholin-4-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C24H29N7O4S — CID 154649018

IUPAC4-(cyclopentylmethylamino)-2-(2-methoxy-4-morpholin-4-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCOc1cc(S(=O)(=O)N2CCOCC2)ccc1Nc1nc(NCC2CCCC2)c2c(C#N)c[nH]c2n1
InChIInChI=1S/C24H29N7O4S/c1-34-20-12-18(36(32,33)31-8-10-35-11-9-31)6-7-19(20)28-24-29-22(26-14-16-4-2-3-5-16)21-17(13-25)15-27-23(21)30-24/h6-7,12,15-16H,2-5,8-11,14H2,1H3,(H3,26,27,28,29,30)
InChIKeyVRQMCIDOGWCDBZ-UHFFFAOYSA-N
MW511.61 g/mol
LogP3.20
Rot. Bonds8

About 4-(cyclopentylmethylamino)-2-(2-methoxy-4-morpholin-4-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

4-(cyclopentylmethylamino)-2-(2-methoxy-4-morpholin-4-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 154649018) has the molecular formula C24H29N7O4S and a molecular weight of 511.61 g/mol. Its IUPAC name is 4-(cyclopentylmethylamino)-2-(2-methoxy-4-morpholin-4-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(cyclopentylmethylamino)-2-(2-methoxy-4-morpholin-4-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID154649018
Molecular FormulaC24H29N7O4S
Molecular Weight511.61 g/mol
Exact Mass511.20
IUPAC Name4-(cyclopentylmethylamino)-2-(2-methoxy-4-morpholin-4-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCOc1cc(S(=O)(=O)N2CCOCC2)ccc1Nc1nc(NCC2CCCC2)c2c(C#N)c[nH]c2n1
InChIInChI=1S/C24H29N7O4S/c1-34-20-12-18(36(32,33)31-8-10-35-11-9-31)6-7-19(20)28-24-29-22(26-14-16-4-2-3-5-16)21-17(13-25)15-27-23(21)30-24/h6-7,12,15-16H,2-5,8-11,14H2,1H3,(H3,26,27,28,29,30)
InChIKeyVRQMCIDOGWCDBZ-UHFFFAOYSA-N
XLogP3.20
TPSA145.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.61
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

4-N-(cyclopentylmethyl)-2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 154648752
4-N-(cyclopentylmethyl)-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)sulfonylphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 154648982
4-N-cyclopentyl-2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 164996896
4-N-cyclobutyl-2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 164959318
4-(cyclohexylamino)-2-(2-methoxy-4-methylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 154649051
4-N-[(2S)-butan-2-yl]-2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 165062721
4-N-ethyl-2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
CID 175846558
5-chloro-4-N-cyclopentyl-2-N-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 164996898
5-chloro-2-N-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylphenyl]-4-N-[(3R)-oxolan-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 164974843
5-chloro-2-N-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylphenyl]-4-N-[(3S)-oxolan-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 165046264
3-chloro-6-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-4-N-methyl-1H-pyrrolo[2,3-b]pyridine-4,6-diamine
CID 154698212
4-(ethylamino)-2-[4-(1-ethyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 162391973

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopentylmethylamino)-2-(2-methoxy-4-morpholin-4-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 4-(cyclopentylmethylamino)-2-(2-methoxy-4-morpholin-4-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 154649018) is 4-(cyclopentylmethylamino)-2-(2-methoxy-4-morpholin-4-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(cyclopentylmethylamino)-2-(2-methoxy-4-morpholin-4-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(cyclopentylmethylamino)-2-(2-methoxy-4-morpholin-4-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is COc1cc(S(=O)(=O)N2CCOCC2)ccc1Nc1nc(NCC2CCCC2)c2c(C#N)c[nH]c2n1.
What is the InChIKey of 4-(cyclopentylmethylamino)-2-(2-methoxy-4-morpholin-4-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is VRQMCIDOGWCDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O4S/c1-34-20-12-18(36(32,33)31-8-10-35-11-9-31)6-7-19(20)28-24-29-22(26-14-16-4-2-3-5-16)21-17(13-25)15-27-23(21)30-24/h6-7,12,15-16H,2-5,8-11,14H2,1H3,(H3,26,27,28,29,30).
What are the key properties of 4-(cyclopentylmethylamino)-2-(2-methoxy-4-morpholin-4-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
4-(cyclopentylmethylamino)-2-(2-methoxy-4-morpholin-4-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 511.61 g/mol, XLogP of 3.20, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopentylmethylamino)-2-(2-methoxy-4-morpholin-4-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 154649018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).