1-[9-[[4-[(1-amino-5-cyclopropylpyrazol-3-yl)amino]-5-chloropyrimidin-2-yl]-methylamino]-3-azaspiro[5.5]undecan-3-yl]ethanone

C23H33ClN8O — CID 118182992

IUPAC1-[9-[[4-[(1-amino-5-cyclopropylpyrazol-3-yl)amino]-5-chloropyrimidin-2-yl]-methylamino]-3-azaspiro[5.5]undecan-3-yl]ethanone
SMILESCC(=O)N1CCC2(CCC(N(C)c3ncc(Cl)c(Nc4cc(C5CC5)n(N)n4)n3)CC2)CC1
InChIInChI=1S/C23H33ClN8O/c1-15(33)31-11-9-23(10-12-31)7-5-17(6-8-23)30(2)22-26-14-18(24)21(28-22)27-20-13-19(16-3-4-16)32(25)29-20/h13-14,16-17H,3-12,25H2,1-2H3,(H,26,27,28,29)
InChIKeyCJTGCSLEFVCUSN-UHFFFAOYSA-N
MW473.03 g/mol
LogP3.67
Rot. Bonds5

About 1-[9-[[4-[(1-amino-5-cyclopropylpyrazol-3-yl)amino]-5-chloropyrimidin-2-yl]-methylamino]-3-azaspiro[5.5]undecan-3-yl]ethanone

1-[9-[[4-[(1-amino-5-cyclopropylpyrazol-3-yl)amino]-5-chloropyrimidin-2-yl]-methylamino]-3-azaspiro[5.5]undecan-3-yl]ethanone (PubChem CID 118182992) has the molecular formula C23H33ClN8O and a molecular weight of 473.03 g/mol. Its IUPAC name is 1-[9-[[4-[(1-amino-5-cyclopropylpyrazol-3-yl)amino]-5-chloropyrimidin-2-yl]-methylamino]-3-azaspiro[5.5]undecan-3-yl]ethanone.

Molecular Properties

Compound Name1-[9-[[4-[(1-amino-5-cyclopropylpyrazol-3-yl)amino]-5-chloropyrimidin-2-yl]-methylamino]-3-azaspiro[5.5]undecan-3-yl]ethanone
PubChem CID118182992
Molecular FormulaC23H33ClN8O
Molecular Weight473.03 g/mol
Exact Mass472.25
IUPAC Name1-[9-[[4-[(1-amino-5-cyclopropylpyrazol-3-yl)amino]-5-chloropyrimidin-2-yl]-methylamino]-3-azaspiro[5.5]undecan-3-yl]ethanone
SMILESCC(=O)N1CCC2(CCC(N(C)c3ncc(Cl)c(Nc4cc(C5CC5)n(N)n4)n3)CC2)CC1
InChIInChI=1S/C23H33ClN8O/c1-15(33)31-11-9-23(10-12-31)7-5-17(6-8-23)30(2)22-26-14-18(24)21(28-22)27-20-13-19(16-3-4-16)32(25)29-20/h13-14,16-17H,3-12,25H2,1-2H3,(H,26,27,28,29)
InChIKeyCJTGCSLEFVCUSN-UHFFFAOYSA-N
XLogP3.67
TPSA105.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.03
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[9-[[4-[(1-amino-5-cyclopropylpyrazol-3-yl)amino]-5-chloropyrimidin-2-yl]-methylamino]-3-azaspiro[5.5]undecan-3-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[9-[[4-[(1-amino-5-cyclopropylpyrazol-3-yl)amino]-5-chloropyrimidin-2-yl]-methylamino]-3-azaspiro[5.5]undecan-3-yl]ethanone?
The IUPAC name of 1-[9-[[4-[(1-amino-5-cyclopropylpyrazol-3-yl)amino]-5-chloropyrimidin-2-yl]-methylamino]-3-azaspiro[5.5]undecan-3-yl]ethanone (CID 118182992) is 1-[9-[[4-[(1-amino-5-cyclopropylpyrazol-3-yl)amino]-5-chloropyrimidin-2-yl]-methylamino]-3-azaspiro[5.5]undecan-3-yl]ethanone.
What is the SMILES notation for 1-[9-[[4-[(1-amino-5-cyclopropylpyrazol-3-yl)amino]-5-chloropyrimidin-2-yl]-methylamino]-3-azaspiro[5.5]undecan-3-yl]ethanone?
The canonical SMILES for 1-[9-[[4-[(1-amino-5-cyclopropylpyrazol-3-yl)amino]-5-chloropyrimidin-2-yl]-methylamino]-3-azaspiro[5.5]undecan-3-yl]ethanone is CC(=O)N1CCC2(CCC(N(C)c3ncc(Cl)c(Nc4cc(C5CC5)n(N)n4)n3)CC2)CC1.
What is the InChIKey of 1-[9-[[4-[(1-amino-5-cyclopropylpyrazol-3-yl)amino]-5-chloropyrimidin-2-yl]-methylamino]-3-azaspiro[5.5]undecan-3-yl]ethanone?
The InChIKey is CJTGCSLEFVCUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33ClN8O/c1-15(33)31-11-9-23(10-12-31)7-5-17(6-8-23)30(2)22-26-14-18(24)21(28-22)27-20-13-19(16-3-4-16)32(25)29-20/h13-14,16-17H,3-12,25H2,1-2H3,(H,26,27,28,29).
What are the key properties of 1-[9-[[4-[(1-amino-5-cyclopropylpyrazol-3-yl)amino]-5-chloropyrimidin-2-yl]-methylamino]-3-azaspiro[5.5]undecan-3-yl]ethanone?
1-[9-[[4-[(1-amino-5-cyclopropylpyrazol-3-yl)amino]-5-chloropyrimidin-2-yl]-methylamino]-3-azaspiro[5.5]undecan-3-yl]ethanone has a molecular weight of 473.03 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-[[4-[(1-amino-5-cyclopropylpyrazol-3-yl)amino]-5-chloropyrimidin-2-yl]-methylamino]-3-azaspiro[5.5]undecan-3-yl]ethanone is sourced from PubChem (CID 118182992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).