2-[[1-(1-propan-2-ylpyrazol-4-yl)sulfanylpiperidin-4-yl]amino]spiro[7H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-6-one

C19H25N7OS — CID 170951871

IUPAC2-[[1-(1-propan-2-ylpyrazol-4-yl)sulfanylpiperidin-4-yl]amino]spiro[7H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-6-one
SMILESCC(C)n1cc(SN2CCC(Nc3ncc4c(n3)NC(=O)C43CC3)CC2)cn1
InChIInChI=1S/C19H25N7OS/c1-12(2)26-11-14(9-21-26)28-25-7-3-13(4-8-25)22-18-20-10-15-16(24-18)23-17(27)19(15)5-6-19/h9-13H,3-8H2,1-2H3,(H2,20,22,23,24,27)
InChIKeyACWYGINFEPEAJY-UHFFFAOYSA-N
MW399.52 g/mol
LogP2.82
Rot. Bonds5

About 2-[[1-(1-propan-2-ylpyrazol-4-yl)sulfanylpiperidin-4-yl]amino]spiro[7H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-6-one

2-[[1-(1-propan-2-ylpyrazol-4-yl)sulfanylpiperidin-4-yl]amino]spiro[7H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-6-one (PubChem CID 170951871) has the molecular formula C19H25N7OS and a molecular weight of 399.52 g/mol. Its IUPAC name is 2-[[1-(1-propan-2-ylpyrazol-4-yl)sulfanylpiperidin-4-yl]amino]spiro[7H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-6-one.

Molecular Properties

Compound Name2-[[1-(1-propan-2-ylpyrazol-4-yl)sulfanylpiperidin-4-yl]amino]spiro[7H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-6-one
PubChem CID170951871
Molecular FormulaC19H25N7OS
Molecular Weight399.52 g/mol
Exact Mass399.18
IUPAC Name2-[[1-(1-propan-2-ylpyrazol-4-yl)sulfanylpiperidin-4-yl]amino]spiro[7H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-6-one
SMILESCC(C)n1cc(SN2CCC(Nc3ncc4c(n3)NC(=O)C43CC3)CC2)cn1
InChIInChI=1S/C19H25N7OS/c1-12(2)26-11-14(9-21-26)28-25-7-3-13(4-8-25)22-18-20-10-15-16(24-18)23-17(27)19(15)5-6-19/h9-13H,3-8H2,1-2H3,(H2,20,22,23,24,27)
InChIKeyACWYGINFEPEAJY-UHFFFAOYSA-N
XLogP2.82
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[1-(1-propan-2-ylpyrazol-4-yl)sulfanylpiperidin-4-yl]amino]spiro[7H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-6-one with MolForge

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Related Compounds

2-[(2-methylpiperidin-4-yl)amino]spiro[7H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-6-one;hydrochloride
CID 175693607
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
2'-[[1-(2-aminopropan-2-ylsulfanyl)piperidin-4-yl]amino]-7'-cyclopentylspiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one
CID 170952223
4-[(7'-cyclopentyl-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl)amino]piperidine-1-carboxylic acid
CID 155060760
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'-cyclopentyl-2'-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one
CID 154684474
2-[[1-(fluoromethylsulfanyl)piperidin-4-yl]amino]-8H-pyrido[2,3-d]pyrimidin-7-one
CID 142289469
6-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]-2,4-dihydro-1H-isoquinolin-3-one
CID 167479191
2-[[1-(2-methylpropanoyl)piperidin-4-yl]amino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
CID 118146819
N-(4-tert-butylcycloheptyl)-1-propan-2-ylpyrazol-4-amine
CID 65089406
acetylene;cyclopentanol;6,6-dimethyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8H-pyrimido[5,4-b][1,4]oxazin-7-one
CID 177232954
6-(2-chlorophenyl)-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one
CID 18425394

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(1-propan-2-ylpyrazol-4-yl)sulfanylpiperidin-4-yl]amino]spiro[7H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-6-one?
The IUPAC name of 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) is 2-[[1-(1-propan-2-ylpyrazol-4-yl)sulfanylpiperidin-4-yl]amino]spiro[7H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-6-one.
What is the SMILES notation for 2-[[1-(1-propan-2-ylpyrazol-4-yl)sulfanylpiperidin-4-yl]amino]spiro[7H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-6-one?
The canonical SMILES for 2-[[1-(1-propan-2-ylpyrazol-4-yl)sulfanylpiperidin-4-yl]amino]spiro[7H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-6-one is CC(C)n1cc(SN2CCC(Nc3ncc4c(n3)NC(=O)C43CC3)CC2)cn1.
What is the InChIKey of 2-[[1-(1-propan-2-ylpyrazol-4-yl)sulfanylpiperidin-4-yl]amino]spiro[7H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-6-one?
The InChIKey is ACWYGINFEPEAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7OS/c1-12(2)26-11-14(9-21-26)28-25-7-3-13(4-8-25)22-18-20-10-15-16(24-18)23-17(27)19(15)5-6-19/h9-13H,3-8H2,1-2H3,(H2,20,22,23,24,27).
What are the key properties of 2-[[1-(1-propan-2-ylpyrazol-4-yl)sulfanylpiperidin-4-yl]amino]spiro[7H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-6-one?
2-[[1-(1-propan-2-ylpyrazol-4-yl)sulfanylpiperidin-4-yl]amino]spiro[7H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-6-one has a molecular weight of 399.52 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(1-propan-2-ylpyrazol-4-yl)sulfanylpiperidin-4-yl]amino]spiro[7H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-6-one is sourced from PubChem (CID 170951871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).