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

C25H34N8O — CID 46215129

IUPAC(3S,6R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-N-(cyclohexylmethyl)-6-methylpiperidine-3-carboxamide
SMILESC[C@@H]1CC[C@H](C(=O)NCC2CCCCC2)CN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIInChI=1S/C25H34N8O/c1-15-7-8-18(24(34)28-13-16-5-3-2-4-6-16)14-33(15)22-12-20(29-25(27)30-22)17-9-10-19-21(11-17)31-32-23(19)26/h9-12,15-16,18H,2-8,13-14H2,1H3,(H,28,34)(H3,26,31,32)(H2,27,29,30)/t15-,18+/m1/s1
InChIKeyHFCSZOQLQVQASY-QAPCUYQASA-N
MW462.60 g/mol
LogP3.49
Rot. Bonds5

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

(3S,6R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-N-(cyclohexylmethyl)-6-methylpiperidine-3-carboxamide (PubChem CID 46215129) has the molecular formula C25H34N8O and a molecular weight of 462.60 g/mol. Its IUPAC name is (3S,6R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-N-(cyclohexylmethyl)-6-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S,6R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-N-(cyclohexylmethyl)-6-methylpiperidine-3-carboxamide
PubChem CID46215129
Molecular FormulaC25H34N8O
Molecular Weight462.60 g/mol
Exact Mass462.29
IUPAC Name(3S,6R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-N-(cyclohexylmethyl)-6-methylpiperidine-3-carboxamide
SMILESC[C@@H]1CC[C@H](C(=O)NCC2CCCCC2)CN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIInChI=1S/C25H34N8O/c1-15-7-8-18(24(34)28-13-16-5-3-2-4-6-16)14-33(15)22-12-20(29-25(27)30-22)17-9-10-19-21(11-17)31-32-23(19)26/h9-12,15-16,18H,2-8,13-14H2,1H3,(H,28,34)(H3,26,31,32)(H2,27,29,30)/t15-,18+/m1/s1
InChIKeyHFCSZOQLQVQASY-QAPCUYQASA-N
XLogP3.49
TPSA138.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.60
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S,6R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-N-(cyclohexylmethyl)-6-methylpiperidine-3-carboxamide?
The IUPAC name of (3S,6R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-N-(cyclohexylmethyl)-6-methylpiperidine-3-carboxamide (CID 46215129) is (3S,6R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-N-(cyclohexylmethyl)-6-methylpiperidine-3-carboxamide.
What is the SMILES notation for (3S,6R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-N-(cyclohexylmethyl)-6-methylpiperidine-3-carboxamide?
The canonical SMILES for (3S,6R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-N-(cyclohexylmethyl)-6-methylpiperidine-3-carboxamide is C[C@@H]1CC[C@H](C(=O)NCC2CCCCC2)CN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1.
What is the InChIKey of (3S,6R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-N-(cyclohexylmethyl)-6-methylpiperidine-3-carboxamide?
The InChIKey is HFCSZOQLQVQASY-QAPCUYQASA-N. The full InChI is InChI=1S/C25H34N8O/c1-15-7-8-18(24(34)28-13-16-5-3-2-4-6-16)14-33(15)22-12-20(29-25(27)30-22)17-9-10-19-21(11-17)31-32-23(19)26/h9-12,15-16,18H,2-8,13-14H2,1H3,(H,28,34)(H3,26,31,32)(H2,27,29,30)/t15-,18+/m1/s1.
What are the key properties of (3S,6R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-N-(cyclohexylmethyl)-6-methylpiperidine-3-carboxamide?
(3S,6R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-N-(cyclohexylmethyl)-6-methylpiperidine-3-carboxamide has a molecular weight of 462.60 g/mol, XLogP of 3.49, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-N-(cyclohexylmethyl)-6-methylpiperidine-3-carboxamide is sourced from PubChem (CID 46215129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).