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

C25H27FN8O — CID 58504399

IUPAC(3S,6R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]-6-methylpiperidine-3-carboxamide
SMILESC[C@@H]1CC[C@H](C(=O)NCc2ccc(F)cc2)CN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIInChI=1S/C25H27FN8O/c1-14-2-5-17(24(35)29-12-15-3-7-18(26)8-4-15)13-34(14)22-11-20(30-25(28)31-22)16-6-9-19-21(10-16)32-33-23(19)27/h3-4,6-11,14,17H,2,5,12-13H2,1H3,(H,29,35)(H3,27,32,33)(H2,28,30,31)/t14-,17+/m1/s1
InChIKeyKTXNHZKRPIIQOO-PBHICJAKSA-N
MW474.54 g/mol
LogP3.24
Rot. Bonds5

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

(3S,6R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]-6-methylpiperidine-3-carboxamide (PubChem CID 58504399) has the molecular formula C25H27FN8O and a molecular weight of 474.54 g/mol. Its IUPAC name is (3S,6R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]-6-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S,6R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]-6-methylpiperidine-3-carboxamide
PubChem CID58504399
Molecular FormulaC25H27FN8O
Molecular Weight474.54 g/mol
Exact Mass474.23
IUPAC Name(3S,6R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]-6-methylpiperidine-3-carboxamide
SMILESC[C@@H]1CC[C@H](C(=O)NCc2ccc(F)cc2)CN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIInChI=1S/C25H27FN8O/c1-14-2-5-17(24(35)29-12-15-3-7-18(26)8-4-15)13-34(14)22-11-20(30-25(28)31-22)16-6-9-19-21(10-16)32-33-23(19)27/h3-4,6-11,14,17H,2,5,12-13H2,1H3,(H,29,35)(H3,27,32,33)(H2,28,30,31)/t14-,17+/m1/s1
InChIKeyKTXNHZKRPIIQOO-PBHICJAKSA-N
XLogP3.24
TPSA138.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(3S,6R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-6-methyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 58504603
(3S,6R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-N-(cyclohexylmethyl)-6-methylpiperidine-3-carboxamide
CID 46215129
(3S,6R)-1-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]-N-benzyl-6-methylpiperidine-3-carboxamide
CID 46215297
1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-6-methyl-N-phenylpiperidine-3-carboxamide
CID 90789888
[(3S,6R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-6-methylpiperidin-3-yl]-benzylcarbamic acid
CID 66991189
(3S,6S)-1-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]-N-cyclohexyl-6-methylpiperidine-3-carboxamide
CID 73265231
(3S,6R)-1-[2-amino-6-(4-amino-3-fluorophenyl)pyrimidin-4-yl]-N-cyclopentyl-6-methylpiperidine-3-carboxamide
CID 89065923
(2S)-4-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]-N-benzyl-5-methylmorpholine-2-carboxamide
CID 118273263
4-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]-N-benzyl-5-methylmorpholine-2-carboxamide
CID 90848853
[(3R,5R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-5-methylpiperidin-3-yl]methyl-tert-butylcarbamic acid
CID 66991616
6-(3-amino-1H-indazol-6-yl)-4-N-benzylpyrimidine-2,4-diamine
CID 46215810
[(3R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]piperidin-3-yl]-benzylcarbamic acid
CID 66990879

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-[(4-fluorophenyl)methyl]-6-methylpiperidine-3-carboxamide?
The IUPAC name of (3S,6R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]-6-methylpiperidine-3-carboxamide (CID 58504399) is (3S,6R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-6-methylpiperidine-3-carboxamide?
The canonical SMILES for (3S,6R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]-6-methylpiperidine-3-carboxamide is C[C@@H]1CC[C@H](C(=O)NCc2ccc(F)cc2)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-[(4-fluorophenyl)methyl]-6-methylpiperidine-3-carboxamide?
The InChIKey is KTXNHZKRPIIQOO-PBHICJAKSA-N. The full InChI is InChI=1S/C25H27FN8O/c1-14-2-5-17(24(35)29-12-15-3-7-18(26)8-4-15)13-34(14)22-11-20(30-25(28)31-22)16-6-9-19-21(10-16)32-33-23(19)27/h3-4,6-11,14,17H,2,5,12-13H2,1H3,(H,29,35)(H3,27,32,33)(H2,28,30,31)/t14-,17+/m1/s1.
What are the key properties of (3S,6R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]-6-methylpiperidine-3-carboxamide?
(3S,6R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]-6-methylpiperidine-3-carboxamide has a molecular weight of 474.54 g/mol, XLogP of 3.24, 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-[(4-fluorophenyl)methyl]-6-methylpiperidine-3-carboxamide is sourced from PubChem (CID 58504399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).