N-cyclopentyl-4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide

C27H31N7O3S — CID 56953582

IUPACN-cyclopentyl-4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
SMILESCN(c1ccccc1CNc1nc(Nc2ccc(C(=O)NC3CCCC3)cc2)nc2[nH]ccc12)S(C)(=O)=O
InChIInChI=1S/C27H31N7O3S/c1-34(38(2,36)37)23-10-6-3-7-19(23)17-29-25-22-15-16-28-24(22)32-27(33-25)31-21-13-11-18(12-14-21)26(35)30-20-8-4-5-9-20/h3,6-7,10-16,20H,4-5,8-9,17H2,1-2H3,(H,30,35)(H3,28,29,31,32,33)
InChIKeyMJKAAMZIXLKLLE-UHFFFAOYSA-N
MW533.66 g/mol
LogP4.38
Rot. Bonds9

About N-cyclopentyl-4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide

N-cyclopentyl-4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide (PubChem CID 56953582) has the molecular formula C27H31N7O3S and a molecular weight of 533.66 g/mol. Its IUPAC name is N-cyclopentyl-4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-cyclopentyl-4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
PubChem CID56953582
Molecular FormulaC27H31N7O3S
Molecular Weight533.66 g/mol
Exact Mass533.22
IUPAC NameN-cyclopentyl-4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
SMILESCN(c1ccccc1CNc1nc(Nc2ccc(C(=O)NC3CCCC3)cc2)nc2[nH]ccc12)S(C)(=O)=O
InChIInChI=1S/C27H31N7O3S/c1-34(38(2,36)37)23-10-6-3-7-19(23)17-29-25-22-15-16-28-24(22)32-27(33-25)31-21-13-11-18(12-14-21)26(35)30-20-8-4-5-9-20/h3,6-7,10-16,20H,4-5,8-9,17H2,1-2H3,(H,30,35)(H3,28,29,31,32,33)
InChIKeyMJKAAMZIXLKLLE-UHFFFAOYSA-N
XLogP4.38
TPSA132.11 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.66
LogP ≤ 54.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

Delavirdine
CID 5625
Y-39983
CID 11507964
1-(5-((N-(methyl)methylsulfonylamino)-2-indolyl)carbonyl)-4-(3-(isopropylamino)-2-pyridinyl)piperazine
CID 454735
2-((2-((2-Methyl-4-(1-propyl-1,2,5,6-tetrahydropyridin-3-yl)phenyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)benzamide
CID 25218593
1-[(5-Methanesulfonamidoindol-2-yl)carbonyl]-4-[N-(1-methylethyl)-N-[3-(ethylamino)-2-pyridinyl]amino]piperidine
CID 462972
N-[2-[4-[ethyl-[3-(propylamino)-2-pyridyl]amino]piperidine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide
CID 462973
Piperazine, 1-(3-((1-methylethyl)amino)-2-pyridinyl)-4-((5-((methylsulfonyl)amino)-1H-indol-2-yl)carbonyl)-
CID 454732
N-[2-[4-[[3-(isopropylamino)-2-pyridyl]-methyl-amino]piperidine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide
CID 468315
N-[2-[4-[[3-(isopropylamino)-2-pyridyl]-propyl-amino]piperidine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide
CID 462964
4-~{tert}-butyl-~{N}-[[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide
CID 74221357
(E)-N-(3-((6-(1H-Indol-3-yl)pyrimidin-4-yl)amino)phenyl)-4-(4-(dimethylamino)but-2-enamido)benzamide
CID 134451950
US10450297, Example 53
CID 57584626

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-cyclopentyl-4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide (CID 56953582) is N-cyclopentyl-4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-cyclopentyl-4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-cyclopentyl-4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide is CN(c1ccccc1CNc1nc(Nc2ccc(C(=O)NC3CCCC3)cc2)nc2[nH]ccc12)S(C)(=O)=O.
What is the InChIKey of N-cyclopentyl-4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
The InChIKey is MJKAAMZIXLKLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O3S/c1-34(38(2,36)37)23-10-6-3-7-19(23)17-29-25-22-15-16-28-24(22)32-27(33-25)31-21-13-11-18(12-14-21)26(35)30-20-8-4-5-9-20/h3,6-7,10-16,20H,4-5,8-9,17H2,1-2H3,(H,30,35)(H3,28,29,31,32,33).
What are the key properties of N-cyclopentyl-4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
N-cyclopentyl-4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide has a molecular weight of 533.66 g/mol, XLogP of 4.38, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 56953582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).