(3S,6R)-1-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]-6-methyl-N-phenylpiperidine-3-carboxamide

C25H28N8O — CID 46215816

IUPAC(3S,6R)-1-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]-6-methyl-N-phenylpiperidine-3-carboxamide
SMILESCNc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2C[C@@H](C(=O)Nc3ccccc3)CC[C@H]2C)n1
InChIInChI=1S/C25H28N8O/c1-15-8-9-17(24(34)28-18-6-4-3-5-7-18)14-33(15)22-13-20(29-25(27-2)30-22)16-10-11-19-21(12-16)31-32-23(19)26/h3-7,10-13,15,17H,8-9,14H2,1-2H3,(H,28,34)(H3,26,31,32)(H,27,29,30)/t15-,17+/m1/s1
InChIKeyFBHNLBFMQWTPTN-WBVHZDCISA-N
MW456.55 g/mol
LogP3.89
Rot. Bonds5

About (3S,6R)-1-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]-6-methyl-N-phenylpiperidine-3-carboxamide

(3S,6R)-1-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]-6-methyl-N-phenylpiperidine-3-carboxamide (PubChem CID 46215816) has the molecular formula C25H28N8O and a molecular weight of 456.55 g/mol. Its IUPAC name is (3S,6R)-1-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]-6-methyl-N-phenylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S,6R)-1-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]-6-methyl-N-phenylpiperidine-3-carboxamide
PubChem CID46215816
Molecular FormulaC25H28N8O
Molecular Weight456.55 g/mol
Exact Mass456.24
IUPAC Name(3S,6R)-1-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]-6-methyl-N-phenylpiperidine-3-carboxamide
SMILESCNc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2C[C@@H](C(=O)Nc3ccccc3)CC[C@H]2C)n1
InChIInChI=1S/C25H28N8O/c1-15-8-9-17(24(34)28-18-6-4-3-5-7-18)14-33(15)22-13-20(29-25(27-2)30-22)16-10-11-19-21(12-16)31-32-23(19)26/h3-7,10-13,15,17H,8-9,14H2,1-2H3,(H,28,34)(H3,26,31,32)(H,27,29,30)/t15-,17+/m1/s1
InChIKeyFBHNLBFMQWTPTN-WBVHZDCISA-N
XLogP3.89
TPSA124.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (3S,6R)-1-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]-6-methyl-N-phenylpiperidine-3-carboxamide 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 (3S,6R)-1-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]-6-methyl-N-phenylpiperidine-3-carboxamide?
The IUPAC name of (3S,6R)-1-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]-6-methyl-N-phenylpiperidine-3-carboxamide (CID 46215816) is (3S,6R)-1-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]-6-methyl-N-phenylpiperidine-3-carboxamide.
What is the SMILES notation for (3S,6R)-1-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]-6-methyl-N-phenylpiperidine-3-carboxamide?
The canonical SMILES for (3S,6R)-1-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]-6-methyl-N-phenylpiperidine-3-carboxamide is CNc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2C[C@@H](C(=O)Nc3ccccc3)CC[C@H]2C)n1.
What is the InChIKey of (3S,6R)-1-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]-6-methyl-N-phenylpiperidine-3-carboxamide?
The InChIKey is FBHNLBFMQWTPTN-WBVHZDCISA-N. The full InChI is InChI=1S/C25H28N8O/c1-15-8-9-17(24(34)28-18-6-4-3-5-7-18)14-33(15)22-13-20(29-25(27-2)30-22)16-10-11-19-21(12-16)31-32-23(19)26/h3-7,10-13,15,17H,8-9,14H2,1-2H3,(H,28,34)(H3,26,31,32)(H,27,29,30)/t15-,17+/m1/s1.
What are the key properties of (3S,6R)-1-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]-6-methyl-N-phenylpiperidine-3-carboxamide?
(3S,6R)-1-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]-6-methyl-N-phenylpiperidine-3-carboxamide has a molecular weight of 456.55 g/mol, XLogP of 3.89, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-1-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]-6-methyl-N-phenylpiperidine-3-carboxamide is sourced from PubChem (CID 46215816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).