7'-cyclopentyl-2'-[2-methyl-4-(1-methylpiperidin-4-yl)sulfinylanilino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one;ethane

C28H39N5O2S — CID 170952535

IUPAC7'-cyclopentyl-2'-[2-methyl-4-(1-methylpiperidin-4-yl)sulfinylanilino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one;ethane
SMILESCC.Cc1cc(S(=O)C2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)C(=O)C21CC1
InChIInChI=1S/C26H33N5O2S.C2H6/c1-17-15-20(34(33)19-9-13-30(2)14-10-19)7-8-22(17)28-25-27-16-21-23(29-25)31(18-5-3-4-6-18)24(32)26(21)11-12-26;1-2/h7-8,15-16,18-19H,3-6,9-14H2,1-2H3,(H,27,28,29);1-2H3
InChIKeyWWZOVJSCJBUDJL-UHFFFAOYSA-N
MW509.72 g/mol
LogP5.08
Rot. Bonds5

About 7'-cyclopentyl-2'-[2-methyl-4-(1-methylpiperidin-4-yl)sulfinylanilino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one;ethane

7'-cyclopentyl-2'-[2-methyl-4-(1-methylpiperidin-4-yl)sulfinylanilino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one;ethane (PubChem CID 170952535) has the molecular formula C28H39N5O2S and a molecular weight of 509.72 g/mol. Its IUPAC name is 7'-cyclopentyl-2'-[2-methyl-4-(1-methylpiperidin-4-yl)sulfinylanilino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one;ethane.

Molecular Properties

Compound Name7'-cyclopentyl-2'-[2-methyl-4-(1-methylpiperidin-4-yl)sulfinylanilino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one;ethane
PubChem CID170952535
Molecular FormulaC28H39N5O2S
Molecular Weight509.72 g/mol
Exact Mass509.28
IUPAC Name7'-cyclopentyl-2'-[2-methyl-4-(1-methylpiperidin-4-yl)sulfinylanilino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one;ethane
SMILESCC.Cc1cc(S(=O)C2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)C(=O)C21CC1
InChIInChI=1S/C26H33N5O2S.C2H6/c1-17-15-20(34(33)19-9-13-30(2)14-10-19)7-8-22(17)28-25-27-16-21-23(29-25)31(18-5-3-4-6-18)24(32)26(21)11-12-26;1-2/h7-8,15-16,18-19H,3-6,9-14H2,1-2H3,(H,27,28,29);1-2H3
InChIKeyWWZOVJSCJBUDJL-UHFFFAOYSA-N
XLogP5.08
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.72
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7'-cyclopentyl-2'-[2-methyl-4-(1-methylpiperidin-4-yl)sulfinylanilino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one;ethane with MolForge

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Related Compounds

4-[(7'-cyclopentyl-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl)amino]-3-methyl-N-propan-2-ylbenzenesulfonamide
CID 170953682
7-cyclopentyl-5-(methoxymethyl)-5-methyl-2-[2-methyl-4-[[7-(methylamino)-7-azaspiro[3.5]nonan-2-yl]sulfinyl]anilino]pyrrolo[2,3-d]pyrimidin-6-one
CID 170953307
7'-cyclopentyl-2'-[2-methyl-4-(4-methylcyclohexyl)sulfonylanilino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one
CID 170952776
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
2'-[(7-methylquinoxalin-6-yl)amino]-7'-(thiolan-3-yl)spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one
CID 176918875
6-chloro-8-cyclopentyl-2-[2-methyl-4-[(R)-(4-methylcyclohexyl)sulfinyl]anilino]pyrido[2,3-d]pyrimidin-7-one
CID 174316051
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
6-chloro-8-cyclopentyl-2-[2-methyl-4-[(2-propan-2-yl-2-azaspiro[3.5]nonan-7-yl)sulfinyl]anilino]pyrido[2,3-d]pyrimidin-7-one
CID 171598478
4-[(7'-cyclopentyl-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl)amino]piperidine-1-carboxylic acid
CID 155060760
7'-cyclopentyl-2'-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one
CID 154684474
2'-[[1-(2-aminopropan-2-ylsulfanyl)piperidin-4-yl]amino]-7'-cyclopentylspiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one
CID 170952223

Frequently Asked Questions

What is the IUPAC name of 7'-cyclopentyl-2'-[2-methyl-4-(1-methylpiperidin-4-yl)sulfinylanilino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one;ethane?
The IUPAC name of 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) is 7'-cyclopentyl-2'-[2-methyl-4-(1-methylpiperidin-4-yl)sulfinylanilino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one;ethane.
What is the SMILES notation for 7'-cyclopentyl-2'-[2-methyl-4-(1-methylpiperidin-4-yl)sulfinylanilino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one;ethane?
The canonical SMILES for 7'-cyclopentyl-2'-[2-methyl-4-(1-methylpiperidin-4-yl)sulfinylanilino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one;ethane is CC.Cc1cc(S(=O)C2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)C(=O)C21CC1.
What is the InChIKey of 7'-cyclopentyl-2'-[2-methyl-4-(1-methylpiperidin-4-yl)sulfinylanilino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one;ethane?
The InChIKey is WWZOVJSCJBUDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O2S.C2H6/c1-17-15-20(34(33)19-9-13-30(2)14-10-19)7-8-22(17)28-25-27-16-21-23(29-25)31(18-5-3-4-6-18)24(32)26(21)11-12-26;1-2/h7-8,15-16,18-19H,3-6,9-14H2,1-2H3,(H,27,28,29);1-2H3.
What are the key properties of 7'-cyclopentyl-2'-[2-methyl-4-(1-methylpiperidin-4-yl)sulfinylanilino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one;ethane?
7'-cyclopentyl-2'-[2-methyl-4-(1-methylpiperidin-4-yl)sulfinylanilino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one;ethane has a molecular weight of 509.72 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-cyclopentyl-2'-[2-methyl-4-(1-methylpiperidin-4-yl)sulfinylanilino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one;ethane is sourced from PubChem (CID 170952535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).