2-[2-methyl-4-(propan-2-ylamino)sulfanylanilino]spiro[7H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-6-one

C18H21N5OS — CID 170951753

IUPAC2-[2-methyl-4-(propan-2-ylamino)sulfanylanilino]spiro[7H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-6-one
SMILESCc1cc(SNC(C)C)ccc1Nc1ncc2c(n1)NC(=O)C21CC1
InChIInChI=1S/C18H21N5OS/c1-10(2)23-25-12-4-5-14(11(3)8-12)20-17-19-9-13-15(22-17)21-16(24)18(13)6-7-18/h4-5,8-10,23H,6-7H2,1-3H3,(H2,19,20,21,22,24)
InChIKeyBVUALKIEURAIEX-UHFFFAOYSA-N
MW355.47 g/mol
LogP3.52
Rot. Bonds5

About 2-[2-methyl-4-(propan-2-ylamino)sulfanylanilino]spiro[7H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-6-one

2-[2-methyl-4-(propan-2-ylamino)sulfanylanilino]spiro[7H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-6-one (PubChem CID 170951753) has the molecular formula C18H21N5OS and a molecular weight of 355.47 g/mol. Its IUPAC name is 2-[2-methyl-4-(propan-2-ylamino)sulfanylanilino]spiro[7H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-6-one.

Molecular Properties

Compound Name2-[2-methyl-4-(propan-2-ylamino)sulfanylanilino]spiro[7H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-6-one
PubChem CID170951753
Molecular FormulaC18H21N5OS
Molecular Weight355.47 g/mol
Exact Mass355.15
IUPAC Name2-[2-methyl-4-(propan-2-ylamino)sulfanylanilino]spiro[7H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-6-one
SMILESCc1cc(SNC(C)C)ccc1Nc1ncc2c(n1)NC(=O)C21CC1
InChIInChI=1S/C18H21N5OS/c1-10(2)23-25-12-4-5-14(11(3)8-12)20-17-19-9-13-15(22-17)21-16(24)18(13)6-7-18/h4-5,8-10,23H,6-7H2,1-3H3,(H2,19,20,21,22,24)
InChIKeyBVUALKIEURAIEX-UHFFFAOYSA-N
XLogP3.52
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.47
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7'-(3-hydroxycyclohexyl)-2'-[2-methyl-4-(propan-2-ylamino)sulfanylanilino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one
CID 170951782
6-chloro-8-cyclopentyl-2-[2-methyl-4-(propan-2-ylamino)sulfanylanilino]pyrido[2,3-d]pyrimidin-7-one
CID 170951887
4-[(7'-cyclopentyl-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl)amino]-3-methyl-N-propan-2-ylbenzenesulfonamide
CID 170953682
2-[(2-methylpiperidin-4-yl)amino]spiro[7H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-6-one;hydrochloride
CID 175693607
8-cyclopentyl-6-(difluoromethyl)-2-[4-(2-hydroxyethylamino)sulfanyl-2-methylanilino]pyrido[2,3-d]pyrimidin-7-one
CID 170952228
ethane;6-(1-fluoroethyl)-8-(2-hydroxycyclopentyl)-2-[2-methyl-4-(methylaminosulfanyl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 170952400
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
2-(4-tert-butylsulfanyl-2-methylanilino)-6-chloro-8-cyclopentylpyrido[2,3-d]pyrimidin-7-one;ethane
CID 170953967
2-N,4-N-bis(2,4-dimethylphenyl)-5-fluoropyrimidine-2,4-diamine
CID 767373
N-[5-[(E)-2-chloroprop-1-enyl]-2-[4-(2-hydroxyethylamino)sulfanyl-2-methylanilino]pyrimidin-4-yl]-N-cyclopentylformamide
CID 170953533
2-N-(4-benzylsulfanyl-2-methylphenyl)-5-bromo-4-N-spiro[2.4]heptan-7-ylpyrimidine-2,4-diamine
CID 166117845

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-(propan-2-ylamino)sulfanylanilino]spiro[7H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-6-one?
The IUPAC name of 2-[2-methyl-4-(propan-2-ylamino)sulfanylanilino]spiro[7H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-6-one (CID 170951753) is 2-[2-methyl-4-(propan-2-ylamino)sulfanylanilino]spiro[7H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-6-one.
What is the SMILES notation for 2-[2-methyl-4-(propan-2-ylamino)sulfanylanilino]spiro[7H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-6-one?
The canonical SMILES for 2-[2-methyl-4-(propan-2-ylamino)sulfanylanilino]spiro[7H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-6-one is Cc1cc(SNC(C)C)ccc1Nc1ncc2c(n1)NC(=O)C21CC1.
What is the InChIKey of 2-[2-methyl-4-(propan-2-ylamino)sulfanylanilino]spiro[7H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-6-one?
The InChIKey is BVUALKIEURAIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5OS/c1-10(2)23-25-12-4-5-14(11(3)8-12)20-17-19-9-13-15(22-17)21-16(24)18(13)6-7-18/h4-5,8-10,23H,6-7H2,1-3H3,(H2,19,20,21,22,24).
What are the key properties of 2-[2-methyl-4-(propan-2-ylamino)sulfanylanilino]spiro[7H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-6-one?
2-[2-methyl-4-(propan-2-ylamino)sulfanylanilino]spiro[7H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-6-one has a molecular weight of 355.47 g/mol, XLogP of 3.52, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-(propan-2-ylamino)sulfanylanilino]spiro[7H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-6-one is sourced from PubChem (CID 170951753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).