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

C26H29N7O3S — CID 56952426

IUPACN-cyclobutyl-3-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
SMILESCN(c1ccccc1CNc1nc(Nc2cccc(C(=O)NC3CCC3)c2)nc2[nH]ccc12)S(C)(=O)=O
InChIInChI=1S/C26H29N7O3S/c1-33(37(2,35)36)22-12-4-3-7-18(22)16-28-24-21-13-14-27-23(21)31-26(32-24)30-20-11-5-8-17(15-20)25(34)29-19-9-6-10-19/h3-5,7-8,11-15,19H,6,9-10,16H2,1-2H3,(H,29,34)(H3,27,28,30,31,32)
InChIKeyJFZRMJVERIRLJH-UHFFFAOYSA-N
MW519.63 g/mol
LogP3.99
Rot. Bonds9

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

N-cyclobutyl-3-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide (PubChem CID 56952426) has the molecular formula C26H29N7O3S and a molecular weight of 519.63 g/mol. Its IUPAC name is N-cyclobutyl-3-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-cyclobutyl-3-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
PubChem CID56952426
Molecular FormulaC26H29N7O3S
Molecular Weight519.63 g/mol
Exact Mass519.21
IUPAC NameN-cyclobutyl-3-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
SMILESCN(c1ccccc1CNc1nc(Nc2cccc(C(=O)NC3CCC3)c2)nc2[nH]ccc12)S(C)(=O)=O
InChIInChI=1S/C26H29N7O3S/c1-33(37(2,35)36)22-12-4-3-7-18(22)16-28-24-21-13-14-27-23(21)31-26(32-24)30-20-11-5-8-17(15-20)25(34)29-19-9-6-10-19/h3-5,7-8,11-15,19H,6,9-10,16H2,1-2H3,(H,29,34)(H3,27,28,30,31,32)
InChIKeyJFZRMJVERIRLJH-UHFFFAOYSA-N
XLogP3.99
TPSA132.11 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.63
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclopentyl-4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 56953582
N-methyl-N-[2-[[[2-[3-(pyrrolidine-1-carbonyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide
CID 56952524
3-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
CID 56952425
N-methyl-N-[2-[[[2-[4-(pyrrolidine-1-carbonyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide
CID 56952107
methyl 2-methoxy-4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate
CID 66980936
N-cyclohexyl-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;2,2,2-trifluoroacetic acid
CID 87783144
4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 164838198
7-[[4-(cyclobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1H-quinolin-2-one
CID 16657328
3-[(2-aminophenyl)methylamino]-N-cyclopropylbenzamide
CID 66386042
2-(3-acetylanilino)-N-cycloheptyl-6-methylpyrimidine-4-carboxamide
CID 109332978
3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 86627982
3-[[4-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]pyrimidin-2-yl]amino]-N-cycloheptylbenzamide
CID 87312400

Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-3-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-cyclobutyl-3-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide (CID 56952426) is N-cyclobutyl-3-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-cyclobutyl-3-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-cyclobutyl-3-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide is CN(c1ccccc1CNc1nc(Nc2cccc(C(=O)NC3CCC3)c2)nc2[nH]ccc12)S(C)(=O)=O.
What is the InChIKey of N-cyclobutyl-3-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
The InChIKey is JFZRMJVERIRLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O3S/c1-33(37(2,35)36)22-12-4-3-7-18(22)16-28-24-21-13-14-27-23(21)31-26(32-24)30-20-11-5-8-17(15-20)25(34)29-19-9-6-10-19/h3-5,7-8,11-15,19H,6,9-10,16H2,1-2H3,(H,29,34)(H3,27,28,30,31,32).
What are the key properties of N-cyclobutyl-3-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
N-cyclobutyl-3-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide has a molecular weight of 519.63 g/mol, XLogP of 3.99, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclobutyl-3-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 56952426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).