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

C28H38ClN7O3S — CID 164996898

IUPAC5-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
SMILESCOc1cc(S(=O)(=O)N2CCC(N3CCCCC3)CC2)ccc1Nc1nc(NC2CCCC2)c2c(Cl)c[nH]c2n1
InChIInChI=1S/C28H38ClN7O3S/c1-39-24-17-21(40(37,38)36-15-11-20(12-16-36)35-13-5-2-6-14-35)9-10-23(24)32-28-33-26-25(22(29)18-30-26)27(34-28)31-19-7-3-4-8-19/h9-10,17-20H,2-8,11-16H2,1H3,(H3,30,31,32,33,34)
InChIKeyATEXQIGGTPGVMK-UHFFFAOYSA-N
MW588.18 g/mol
LogP5.36
Rot. Bonds8

About 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

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 (PubChem CID 164996898) has the molecular formula C28H38ClN7O3S and a molecular weight of 588.18 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID164996898
Molecular FormulaC28H38ClN7O3S
Molecular Weight588.18 g/mol
Exact Mass587.24
IUPAC Name5-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
SMILESCOc1cc(S(=O)(=O)N2CCC(N3CCCCC3)CC2)ccc1Nc1nc(NC2CCCC2)c2c(Cl)c[nH]c2n1
InChIInChI=1S/C28H38ClN7O3S/c1-39-24-17-21(40(37,38)36-15-11-20(12-16-36)35-13-5-2-6-14-35)9-10-23(24)32-28-33-26-25(22(29)18-30-26)27(34-28)31-19-7-3-4-8-19/h9-10,17-20H,2-8,11-16H2,1H3,(H3,30,31,32,33,34)
InChIKeyATEXQIGGTPGVMK-UHFFFAOYSA-N
XLogP5.36
TPSA115.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.18
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
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-(cyclopentylmethyl)-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)sulfonylphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 154648982
1-[4-[4-[[5-chloro-4-(cyclopropylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-4-oxo-1,4λ5-azaphosphinan-1-yl]ethanone
CID 155723661
4-(cyclopentylmethylamino)-2-(2-methoxy-4-morpholin-4-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 154649018
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-[(2R)-butan-2-yl]-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)sulfonylphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 154648842
[5-[[5-chloro-4-(cyclobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 165083998
2-N-(2-methoxy-4-methylsulfonylphenyl)-5-methyl-4-N-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 165046262

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(S(=O)(=O)N2CCC(N3CCCCC3)CC2)ccc1Nc1nc(NC2CCCC2)c2c(Cl)c[nH]c2n1.
What is the InChIKey of 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?
The InChIKey is ATEXQIGGTPGVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38ClN7O3S/c1-39-24-17-21(40(37,38)36-15-11-20(12-16-36)35-13-5-2-6-14-35)9-10-23(24)32-28-33-26-25(22(29)18-30-26)27(34-28)31-19-7-3-4-8-19/h9-10,17-20H,2-8,11-16H2,1H3,(H3,30,31,32,33,34).
What are the key properties of 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?
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 has a molecular weight of 588.18 g/mol, XLogP of 5.36, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164996898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).