1-[9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]ethanone

C20H28ClN7O — CID 91933919

IUPAC1-[9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]ethanone
SMILESCC(=O)N1CCC2(CCC(Nc3nc(Nc4cnn(C)c4)ncc3Cl)CC2)CC1
InChIInChI=1S/C20H28ClN7O/c1-14(29)28-9-7-20(8-10-28)5-3-15(4-6-20)24-18-17(21)12-22-19(26-18)25-16-11-23-27(2)13-16/h11-13,15H,3-10H2,1-2H3,(H2,22,24,25,26)
InChIKeyZXAFLEVWBXJCQF-UHFFFAOYSA-N
MW417.95 g/mol
LogP3.59
Rot. Bonds4

About 1-[9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]ethanone

1-[9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]ethanone (PubChem CID 91933919) has the molecular formula C20H28ClN7O and a molecular weight of 417.95 g/mol. Its IUPAC name is 1-[9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]ethanone.

Molecular Properties

Compound Name1-[9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]ethanone
PubChem CID91933919
Molecular FormulaC20H28ClN7O
Molecular Weight417.95 g/mol
Exact Mass417.20
IUPAC Name1-[9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]ethanone
SMILESCC(=O)N1CCC2(CCC(Nc3nc(Nc4cnn(C)c4)ncc3Cl)CC2)CC1
InChIInChI=1S/C20H28ClN7O/c1-14(29)28-9-7-20(8-10-28)5-3-15(4-6-20)24-18-17(21)12-22-19(26-18)25-16-11-23-27(2)13-16/h11-13,15H,3-10H2,1-2H3,(H2,22,24,25,26)
InChIKeyZXAFLEVWBXJCQF-UHFFFAOYSA-N
XLogP3.59
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.95
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]ethanone?
The IUPAC name of 1-[9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]ethanone (CID 91933919) is 1-[9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]ethanone.
What is the SMILES notation for 1-[9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]ethanone?
The canonical SMILES for 1-[9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]ethanone is CC(=O)N1CCC2(CCC(Nc3nc(Nc4cnn(C)c4)ncc3Cl)CC2)CC1.
What is the InChIKey of 1-[9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]ethanone?
The InChIKey is ZXAFLEVWBXJCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN7O/c1-14(29)28-9-7-20(8-10-28)5-3-15(4-6-20)24-18-17(21)12-22-19(26-18)25-16-11-23-27(2)13-16/h11-13,15H,3-10H2,1-2H3,(H2,22,24,25,26).
What are the key properties of 1-[9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]ethanone?
1-[9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]ethanone has a molecular weight of 417.95 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]ethanone is sourced from PubChem (CID 91933919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).