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

C20H25ClF3N7O — CID 118390046

IUPAC1-[9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]-2,2,2-trifluoroethanone
SMILESCn1cc(Nc2ncc(Cl)c(NC3CCC4(CC3)CCN(C(=O)C(F)(F)F)CC4)n2)cn1
InChIInChI=1S/C20H25ClF3N7O/c1-30-12-14(10-26-30)28-18-25-11-15(21)16(29-18)27-13-2-4-19(5-3-13)6-8-31(9-7-19)17(32)20(22,23)24/h10-13H,2-9H2,1H3,(H2,25,27,28,29)
InChIKeyWUQPTVPVEGGMRR-UHFFFAOYSA-N
MW471.92 g/mol
LogP4.13
Rot. Bonds4

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

1-[9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]-2,2,2-trifluoroethanone (PubChem CID 118390046) has the molecular formula C20H25ClF3N7O and a molecular weight of 471.92 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]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]-2,2,2-trifluoroethanone
PubChem CID118390046
Molecular FormulaC20H25ClF3N7O
Molecular Weight471.92 g/mol
Exact Mass471.18
IUPAC Name1-[9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]-2,2,2-trifluoroethanone
SMILESCn1cc(Nc2ncc(Cl)c(NC3CCC4(CC3)CCN(C(=O)C(F)(F)F)CC4)n2)cn1
InChIInChI=1S/C20H25ClF3N7O/c1-30-12-14(10-26-30)28-18-25-11-15(21)16(29-18)27-13-2-4-19(5-3-13)6-8-31(9-7-19)17(32)20(22,23)24/h10-13H,2-9H2,1H3,(H2,25,27,28,29)
InChIKeyWUQPTVPVEGGMRR-UHFFFAOYSA-N
XLogP4.13
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.92
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]-2,2,2-trifluoroethanone with MolForge

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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]-2,2,2-trifluoroethanone?
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]-2,2,2-trifluoroethanone (CID 118390046) is 1-[9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]-2,2,2-trifluoroethanone.
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]-2,2,2-trifluoroethanone?
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]-2,2,2-trifluoroethanone is Cn1cc(Nc2ncc(Cl)c(NC3CCC4(CC3)CCN(C(=O)C(F)(F)F)CC4)n2)cn1.
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]-2,2,2-trifluoroethanone?
The InChIKey is WUQPTVPVEGGMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClF3N7O/c1-30-12-14(10-26-30)28-18-25-11-15(21)16(29-18)27-13-2-4-19(5-3-13)6-8-31(9-7-19)17(32)20(22,23)24/h10-13H,2-9H2,1H3,(H2,25,27,28,29).
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]-2,2,2-trifluoroethanone?
1-[9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]-2,2,2-trifluoroethanone has a molecular weight of 471.92 g/mol, XLogP of 4.13, 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]-2,2,2-trifluoroethanone is sourced from PubChem (CID 118390046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).