2'-[[1-(2-aminopropan-2-ylsulfanyl)piperidin-4-yl]amino]-7'-cyclopentylspiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one

C21H32N6OS — CID 170952223

IUPAC2'-[[1-(2-aminopropan-2-ylsulfanyl)piperidin-4-yl]amino]-7'-cyclopentylspiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one
SMILESCC(C)(N)SN1CCC(Nc2ncc3c(n2)N(C2CCCC2)C(=O)C32CC2)CC1
InChIInChI=1S/C21H32N6OS/c1-20(2,22)29-26-11-7-14(8-12-26)24-19-23-13-16-17(25-19)27(15-5-3-4-6-15)18(28)21(16)9-10-21/h13-15H,3-12,22H2,1-2H3,(H,23,24,25)
InChIKeyXPMVDYQWBWKETO-UHFFFAOYSA-N
MW416.60 g/mol
LogP3.02
Rot. Bonds5

About 2'-[[1-(2-aminopropan-2-ylsulfanyl)piperidin-4-yl]amino]-7'-cyclopentylspiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one

2'-[[1-(2-aminopropan-2-ylsulfanyl)piperidin-4-yl]amino]-7'-cyclopentylspiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one (PubChem CID 170952223) has the molecular formula C21H32N6OS and a molecular weight of 416.60 g/mol. Its IUPAC name is 2'-[[1-(2-aminopropan-2-ylsulfanyl)piperidin-4-yl]amino]-7'-cyclopentylspiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one.

Molecular Properties

Compound Name2'-[[1-(2-aminopropan-2-ylsulfanyl)piperidin-4-yl]amino]-7'-cyclopentylspiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one
PubChem CID170952223
Molecular FormulaC21H32N6OS
Molecular Weight416.60 g/mol
Exact Mass416.24
IUPAC Name2'-[[1-(2-aminopropan-2-ylsulfanyl)piperidin-4-yl]amino]-7'-cyclopentylspiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one
SMILESCC(C)(N)SN1CCC(Nc2ncc3c(n2)N(C2CCCC2)C(=O)C32CC2)CC1
InChIInChI=1S/C21H32N6OS/c1-20(2,22)29-26-11-7-14(8-12-26)24-19-23-13-16-17(25-19)27(15-5-3-4-6-15)18(28)21(16)9-10-21/h13-15H,3-12,22H2,1-2H3,(H,23,24,25)
InChIKeyXPMVDYQWBWKETO-UHFFFAOYSA-N
XLogP3.02
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.60
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2'-[[1-(2-aminopropan-2-ylsulfanyl)piperidin-4-yl]amino]-7'-cyclopentylspiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one with MolForge

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Related Compounds

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
7'-[(3R)-3-hydroxycyclohexyl]-2'-[[1-(1-methylsulfanylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one
CID 170951619
7'-[(1R,3R)-3-hydroxycyclohexyl]-2'-[[1-(1-propan-2-ylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one
CID 171598575
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-2'-[2-methyl-4-(4-methylcyclohexyl)sulfonylanilino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one
CID 170952776
(6S)-8-cyclopentyl-2-[[4-(oxan-4-ylamino)cyclohexyl]amino]spiro[5H-pyrido[2,3-d]pyrimidine-6,3'-pyrrolidine]-2',7-dione
CID 154963678
7'-(3-hydroxycyclohexyl)-2'-[2-methyl-4-(propan-2-ylamino)sulfanylanilino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one
CID 170951782
2'-[(7-methylquinoxalin-6-yl)amino]-7'-(thiolan-3-yl)spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one
CID 176918875
2-[[1-(1-propan-2-ylpyrazol-4-yl)sulfanylpiperidin-4-yl]amino]spiro[7H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-6-one
CID 170951871
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
6,6-dimethyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[(3S)-1-methylsulfonylpyrrolidin-3-yl]pyrimido[5,4-b][1,4]oxazin-7-one
CID 177232902

Frequently Asked Questions

What is the IUPAC name of 2'-[[1-(2-aminopropan-2-ylsulfanyl)piperidin-4-yl]amino]-7'-cyclopentylspiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one?
The IUPAC name of 2'-[[1-(2-aminopropan-2-ylsulfanyl)piperidin-4-yl]amino]-7'-cyclopentylspiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one (CID 170952223) is 2'-[[1-(2-aminopropan-2-ylsulfanyl)piperidin-4-yl]amino]-7'-cyclopentylspiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one.
What is the SMILES notation for 2'-[[1-(2-aminopropan-2-ylsulfanyl)piperidin-4-yl]amino]-7'-cyclopentylspiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one?
The canonical SMILES for 2'-[[1-(2-aminopropan-2-ylsulfanyl)piperidin-4-yl]amino]-7'-cyclopentylspiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one is CC(C)(N)SN1CCC(Nc2ncc3c(n2)N(C2CCCC2)C(=O)C32CC2)CC1.
What is the InChIKey of 2'-[[1-(2-aminopropan-2-ylsulfanyl)piperidin-4-yl]amino]-7'-cyclopentylspiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one?
The InChIKey is XPMVDYQWBWKETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6OS/c1-20(2,22)29-26-11-7-14(8-12-26)24-19-23-13-16-17(25-19)27(15-5-3-4-6-15)18(28)21(16)9-10-21/h13-15H,3-12,22H2,1-2H3,(H,23,24,25).
What are the key properties of 2'-[[1-(2-aminopropan-2-ylsulfanyl)piperidin-4-yl]amino]-7'-cyclopentylspiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one?
2'-[[1-(2-aminopropan-2-ylsulfanyl)piperidin-4-yl]amino]-7'-cyclopentylspiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one has a molecular weight of 416.60 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-[[1-(2-aminopropan-2-ylsulfanyl)piperidin-4-yl]amino]-7'-cyclopentylspiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one is sourced from PubChem (CID 170952223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).