1-methyl-8-[4-[4-[(1-methylpiperidin-4-yl)methylamino]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-azaspiro[4.5]decan-2-one

C34H43N9O — CID 121347762

IUPAC1-methyl-8-[4-[4-[(1-methylpiperidin-4-yl)methylamino]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-azaspiro[4.5]decan-2-one
SMILESCN1CCC(CNc2nc(-c3cccc(-c4cnn(C)c4)c3)ncc2-c2cnn(C3CCC4(CCC(=O)N4C)CC3)c2)CC1
InChIInChI=1S/C34H43N9O/c1-40-15-10-24(11-16-40)18-35-33-30(21-36-32(39-33)26-6-4-5-25(17-26)27-19-37-41(2)22-27)28-20-38-43(23-28)29-7-12-34(13-8-29)14-9-31(44)42(34)3/h4-6,17,19-24,29H,7-16,18H2,1-3H3,(H,35,36,39)
InChIKeyFOTBDVFUZHABEA-UHFFFAOYSA-N
MW593.78 g/mol
LogP5.27
Rot. Bonds7

About 1-methyl-8-[4-[4-[(1-methylpiperidin-4-yl)methylamino]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-azaspiro[4.5]decan-2-one

1-methyl-8-[4-[4-[(1-methylpiperidin-4-yl)methylamino]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-azaspiro[4.5]decan-2-one (PubChem CID 121347762) has the molecular formula C34H43N9O and a molecular weight of 593.78 g/mol. Its IUPAC name is 1-methyl-8-[4-[4-[(1-methylpiperidin-4-yl)methylamino]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-azaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name1-methyl-8-[4-[4-[(1-methylpiperidin-4-yl)methylamino]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-azaspiro[4.5]decan-2-one
PubChem CID121347762
Molecular FormulaC34H43N9O
Molecular Weight593.78 g/mol
Exact Mass593.36
IUPAC Name1-methyl-8-[4-[4-[(1-methylpiperidin-4-yl)methylamino]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-azaspiro[4.5]decan-2-one
SMILESCN1CCC(CNc2nc(-c3cccc(-c4cnn(C)c4)c3)ncc2-c2cnn(C3CCC4(CCC(=O)N4C)CC3)c2)CC1
InChIInChI=1S/C34H43N9O/c1-40-15-10-24(11-16-40)18-35-33-30(21-36-32(39-33)26-6-4-5-25(17-26)27-19-37-41(2)22-27)28-20-38-43(23-28)29-7-12-34(13-8-29)14-9-31(44)42(34)3/h4-6,17,19-24,29H,7-16,18H2,1-3H3,(H,35,36,39)
InChIKeyFOTBDVFUZHABEA-UHFFFAOYSA-N
XLogP5.27
TPSA97.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.78
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-methyl-8-[4-[4-[(1-methylpiperidin-4-yl)methylamino]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-azaspiro[4.5]decan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-8-[4-[4-[(1-methylpiperidin-4-yl)methylamino]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-azaspiro[4.5]decan-2-one?
The IUPAC name of 1-methyl-8-[4-[4-[(1-methylpiperidin-4-yl)methylamino]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-azaspiro[4.5]decan-2-one (CID 121347762) is 1-methyl-8-[4-[4-[(1-methylpiperidin-4-yl)methylamino]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-azaspiro[4.5]decan-2-one.
What is the SMILES notation for 1-methyl-8-[4-[4-[(1-methylpiperidin-4-yl)methylamino]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-azaspiro[4.5]decan-2-one?
The canonical SMILES for 1-methyl-8-[4-[4-[(1-methylpiperidin-4-yl)methylamino]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-azaspiro[4.5]decan-2-one is CN1CCC(CNc2nc(-c3cccc(-c4cnn(C)c4)c3)ncc2-c2cnn(C3CCC4(CCC(=O)N4C)CC3)c2)CC1.
What is the InChIKey of 1-methyl-8-[4-[4-[(1-methylpiperidin-4-yl)methylamino]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-azaspiro[4.5]decan-2-one?
The InChIKey is FOTBDVFUZHABEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N9O/c1-40-15-10-24(11-16-40)18-35-33-30(21-36-32(39-33)26-6-4-5-25(17-26)27-19-37-41(2)22-27)28-20-38-43(23-28)29-7-12-34(13-8-29)14-9-31(44)42(34)3/h4-6,17,19-24,29H,7-16,18H2,1-3H3,(H,35,36,39).
What are the key properties of 1-methyl-8-[4-[4-[(1-methylpiperidin-4-yl)methylamino]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-azaspiro[4.5]decan-2-one?
1-methyl-8-[4-[4-[(1-methylpiperidin-4-yl)methylamino]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-azaspiro[4.5]decan-2-one has a molecular weight of 593.78 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-8-[4-[4-[(1-methylpiperidin-4-yl)methylamino]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-azaspiro[4.5]decan-2-one is sourced from PubChem (CID 121347762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).