4-[2-[4-(dimethylamino)piperidin-1-yl]-1-methyl-5-(2-methylindazol-6-yl)-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile

C27H28FN7O — CID 118483122

IUPAC4-[2-[4-(dimethylamino)piperidin-1-yl]-1-methyl-5-(2-methylindazol-6-yl)-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCN(C)C1CCN(c2nc(-c3ccc(C#N)c(F)c3)c(-c3ccc4cn(C)nc4c3)c(=O)n2C)CC1
InChIInChI=1S/C27H28FN7O/c1-32(2)21-9-11-35(12-10-21)27-30-25(18-6-7-19(15-29)22(28)13-18)24(26(36)34(27)4)17-5-8-20-16-33(3)31-23(20)14-17/h5-8,13-14,16,21H,9-12H2,1-4H3
InChIKeyYNXRJSACDVGJNC-UHFFFAOYSA-N
MW485.57 g/mol
LogP3.54
Rot. Bonds4

About 4-[2-[4-(dimethylamino)piperidin-1-yl]-1-methyl-5-(2-methylindazol-6-yl)-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile

4-[2-[4-(dimethylamino)piperidin-1-yl]-1-methyl-5-(2-methylindazol-6-yl)-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile (PubChem CID 118483122) has the molecular formula C27H28FN7O and a molecular weight of 485.57 g/mol. Its IUPAC name is 4-[2-[4-(dimethylamino)piperidin-1-yl]-1-methyl-5-(2-methylindazol-6-yl)-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-[4-(dimethylamino)piperidin-1-yl]-1-methyl-5-(2-methylindazol-6-yl)-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
PubChem CID118483122
Molecular FormulaC27H28FN7O
Molecular Weight485.57 g/mol
Exact Mass485.23
IUPAC Name4-[2-[4-(dimethylamino)piperidin-1-yl]-1-methyl-5-(2-methylindazol-6-yl)-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCN(C)C1CCN(c2nc(-c3ccc(C#N)c(F)c3)c(-c3ccc4cn(C)nc4c3)c(=O)n2C)CC1
InChIInChI=1S/C27H28FN7O/c1-32(2)21-9-11-35(12-10-21)27-30-25(18-6-7-19(15-29)22(28)13-18)24(26(36)34(27)4)17-5-8-20-16-33(3)31-23(20)14-17/h5-8,13-14,16,21H,9-12H2,1-4H3
InChIKeyYNXRJSACDVGJNC-UHFFFAOYSA-N
XLogP3.54
TPSA82.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[2-[4-(dimethylamino)piperidin-1-yl]-1-methyl-5-(2-methylindazol-6-yl)-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile 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 4-[2-[4-(dimethylamino)piperidin-1-yl]-1-methyl-5-(2-methylindazol-6-yl)-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[2-[4-(dimethylamino)piperidin-1-yl]-1-methyl-5-(2-methylindazol-6-yl)-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile (CID 118483122) is 4-[2-[4-(dimethylamino)piperidin-1-yl]-1-methyl-5-(2-methylindazol-6-yl)-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[2-[4-(dimethylamino)piperidin-1-yl]-1-methyl-5-(2-methylindazol-6-yl)-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[2-[4-(dimethylamino)piperidin-1-yl]-1-methyl-5-(2-methylindazol-6-yl)-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile is CN(C)C1CCN(c2nc(-c3ccc(C#N)c(F)c3)c(-c3ccc4cn(C)nc4c3)c(=O)n2C)CC1.
What is the InChIKey of 4-[2-[4-(dimethylamino)piperidin-1-yl]-1-methyl-5-(2-methylindazol-6-yl)-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The InChIKey is YNXRJSACDVGJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN7O/c1-32(2)21-9-11-35(12-10-21)27-30-25(18-6-7-19(15-29)22(28)13-18)24(26(36)34(27)4)17-5-8-20-16-33(3)31-23(20)14-17/h5-8,13-14,16,21H,9-12H2,1-4H3.
What are the key properties of 4-[2-[4-(dimethylamino)piperidin-1-yl]-1-methyl-5-(2-methylindazol-6-yl)-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
4-[2-[4-(dimethylamino)piperidin-1-yl]-1-methyl-5-(2-methylindazol-6-yl)-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile has a molecular weight of 485.57 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(dimethylamino)piperidin-1-yl]-1-methyl-5-(2-methylindazol-6-yl)-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 118483122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).