4-[(7'-cyclopentyl-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl)amino]-3-methyl-N-propan-2-ylbenzenesulfonamide

C23H29N5O3S — CID 170953682

IUPAC4-[(7'-cyclopentyl-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl)amino]-3-methyl-N-propan-2-ylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NC(C)C)ccc1Nc1ncc2c(n1)N(C1CCCC1)C(=O)C21CC1
InChIInChI=1S/C23H29N5O3S/c1-14(2)27-32(30,31)17-8-9-19(15(3)12-17)25-22-24-13-18-20(26-22)28(16-6-4-5-7-16)21(29)23(18)10-11-23/h8-9,12-14,16,27H,4-7,10-11H2,1-3H3,(H,24,25,26)
InChIKeyHXTVRGKZGYMIFT-UHFFFAOYSA-N
MW455.58 g/mol
LogP3.54
Rot. Bonds6

About 4-[(7'-cyclopentyl-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl)amino]-3-methyl-N-propan-2-ylbenzenesulfonamide

4-[(7'-cyclopentyl-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl)amino]-3-methyl-N-propan-2-ylbenzenesulfonamide (PubChem CID 170953682) has the molecular formula C23H29N5O3S and a molecular weight of 455.58 g/mol. Its IUPAC name is 4-[(7'-cyclopentyl-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl)amino]-3-methyl-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(7'-cyclopentyl-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl)amino]-3-methyl-N-propan-2-ylbenzenesulfonamide
PubChem CID170953682
Molecular FormulaC23H29N5O3S
Molecular Weight455.58 g/mol
Exact Mass455.20
IUPAC Name4-[(7'-cyclopentyl-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl)amino]-3-methyl-N-propan-2-ylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NC(C)C)ccc1Nc1ncc2c(n1)N(C1CCCC1)C(=O)C21CC1
InChIInChI=1S/C23H29N5O3S/c1-14(2)27-32(30,31)17-8-9-19(15(3)12-17)25-22-24-13-18-20(26-22)28(16-6-4-5-7-16)21(29)23(18)10-11-23/h8-9,12-14,16,27H,4-7,10-11H2,1-3H3,(H,24,25,26)
InChIKeyHXTVRGKZGYMIFT-UHFFFAOYSA-N
XLogP3.54
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[(7'-cyclopentyl-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl)amino]-3-methyl-N-propan-2-ylbenzenesulfonamide with MolForge

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Related Compounds

7'-cyclopentyl-2'-[2-methyl-4-(4-methylcyclohexyl)sulfonylanilino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one
CID 170952776
7'-cyclopentyl-2'-[2-methyl-4-(1-methylpiperidin-4-yl)sulfinylanilino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one;ethane
CID 170952535
7'-(3-hydroxycyclohexyl)-2'-[2-methyl-4-(propan-2-ylamino)sulfanylanilino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one
CID 170951782
7-cyclopentyl-5-(methoxymethyl)-5-methyl-2-[2-methyl-4-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrrolo[2,3-d]pyrimidin-6-one
CID 171598972
4-[(7'-cyclopentyl-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl)amino]-N-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]ethoxy]ethyl]-3-methylbenzenesulfonamide
CID 166117930
4-[(7'-cyclopentyl-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl)amino]-3-methyl-N-[2-[4-[[4-[3-methyl-2-oxo-1-(6-oxopiperidin-3-yl)benzimidazol-5-yl]piperidin-1-yl]methyl]cyclohexyl]oxyethyl]benzenesulfonamide
CID 166118472
4-[(3-chloro-1-cyclopentyl-2-oxo-1,6-naphthyridin-7-yl)amino]-3-methyl-N-propan-2-ylbenzenesulfonamide
CID 170953429
2'-[(7-methylquinoxalin-6-yl)amino]-7'-(thiolan-3-yl)spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one
CID 176918875
7'-[(3R)-3-hydroxy-3-methylcyclohexyl]-2'-[4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one
CID 171598897
7'-cyclopentyl-2'-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one
CID 154684474
4-[[7'-[(1R,2S)-2-hydroxy-2-methylcyclopentyl]-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]amino]-N-methylbenzenesulfonamide
CID 155181374
2'-[[4-methyl-6-(1,3-oxazol-5-yl)-3-pyridinyl]amino]-7'-(1-methylthiolan-1-ium-3-yl)spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one
CID 176918841

Frequently Asked Questions

What is the IUPAC name of 4-[(7'-cyclopentyl-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl)amino]-3-methyl-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 4-[(7'-cyclopentyl-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl)amino]-3-methyl-N-propan-2-ylbenzenesulfonamide (CID 170953682) is 4-[(7'-cyclopentyl-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl)amino]-3-methyl-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-[(7'-cyclopentyl-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl)amino]-3-methyl-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 4-[(7'-cyclopentyl-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl)amino]-3-methyl-N-propan-2-ylbenzenesulfonamide is Cc1cc(S(=O)(=O)NC(C)C)ccc1Nc1ncc2c(n1)N(C1CCCC1)C(=O)C21CC1.
What is the InChIKey of 4-[(7'-cyclopentyl-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl)amino]-3-methyl-N-propan-2-ylbenzenesulfonamide?
The InChIKey is HXTVRGKZGYMIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3S/c1-14(2)27-32(30,31)17-8-9-19(15(3)12-17)25-22-24-13-18-20(26-22)28(16-6-4-5-7-16)21(29)23(18)10-11-23/h8-9,12-14,16,27H,4-7,10-11H2,1-3H3,(H,24,25,26).
What are the key properties of 4-[(7'-cyclopentyl-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl)amino]-3-methyl-N-propan-2-ylbenzenesulfonamide?
4-[(7'-cyclopentyl-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl)amino]-3-methyl-N-propan-2-ylbenzenesulfonamide has a molecular weight of 455.58 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7'-cyclopentyl-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl)amino]-3-methyl-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 170953682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).