4-methyl-6-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-[[(3S)-3-methylpiperidin-1-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-one

C28H35N7O — CID 170270153

IUPAC4-methyl-6-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-[[(3S)-3-methylpiperidin-1-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-one
SMILESCC1CC(c2cccc(-c3cn(C)c4cc(CN5CCC[C@H](C)C5)nn4c3=O)c2)(c2nncn2C)C1
InChIInChI=1S/C28H35N7O/c1-19-7-6-10-34(15-19)16-23-12-25-32(3)17-24(26(36)35(25)31-23)21-8-5-9-22(11-21)28(13-20(2)14-28)27-30-29-18-33(27)4/h5,8-9,11-12,17-20H,6-7,10,13-16H2,1-4H3/t19-,20?,28?/m0/s1
InChIKeyRLNBKONZNYVJPU-MPBYYLQUSA-N
MW485.64 g/mol
LogP3.78
Rot. Bonds5

About 4-methyl-6-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-[[(3S)-3-methylpiperidin-1-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-one

4-methyl-6-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-[[(3S)-3-methylpiperidin-1-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 170270153) has the molecular formula C28H35N7O and a molecular weight of 485.64 g/mol. Its IUPAC name is 4-methyl-6-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-[[(3S)-3-methylpiperidin-1-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name4-methyl-6-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-[[(3S)-3-methylpiperidin-1-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID170270153
Molecular FormulaC28H35N7O
Molecular Weight485.64 g/mol
Exact Mass485.29
IUPAC Name4-methyl-6-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-[[(3S)-3-methylpiperidin-1-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-one
SMILESCC1CC(c2cccc(-c3cn(C)c4cc(CN5CCC[C@H](C)C5)nn4c3=O)c2)(c2nncn2C)C1
InChIInChI=1S/C28H35N7O/c1-19-7-6-10-34(15-19)16-23-12-25-32(3)17-24(26(36)35(25)31-23)21-8-5-9-22(11-21)28(13-20(2)14-28)27-30-29-18-33(27)4/h5,8-9,11-12,17-20H,6-7,10,13-16H2,1-4H3/t19-,20?,28?/m0/s1
InChIKeyRLNBKONZNYVJPU-MPBYYLQUSA-N
XLogP3.78
TPSA73.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.64
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-[[(3S)-3-methylpiperidin-1-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 4-methyl-6-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-[[(3S)-3-methylpiperidin-1-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-one (CID 170270153) is 4-methyl-6-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-[[(3S)-3-methylpiperidin-1-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 4-methyl-6-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-[[(3S)-3-methylpiperidin-1-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 4-methyl-6-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-[[(3S)-3-methylpiperidin-1-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-one is CC1CC(c2cccc(-c3cn(C)c4cc(CN5CCC[C@H](C)C5)nn4c3=O)c2)(c2nncn2C)C1.
What is the InChIKey of 4-methyl-6-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-[[(3S)-3-methylpiperidin-1-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is RLNBKONZNYVJPU-MPBYYLQUSA-N. The full InChI is InChI=1S/C28H35N7O/c1-19-7-6-10-34(15-19)16-23-12-25-32(3)17-24(26(36)35(25)31-23)21-8-5-9-22(11-21)28(13-20(2)14-28)27-30-29-18-33(27)4/h5,8-9,11-12,17-20H,6-7,10,13-16H2,1-4H3/t19-,20?,28?/m0/s1.
What are the key properties of 4-methyl-6-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-[[(3S)-3-methylpiperidin-1-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-one?
4-methyl-6-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-[[(3S)-3-methylpiperidin-1-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 485.64 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-[[(3S)-3-methylpiperidin-1-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 170270153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).