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

C26H30N8O — CID 58504810

IUPAC(3S,6R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-6-methyl-N-(1-phenylethyl)piperidine-3-carboxamide
SMILESCC(NC(=O)[C@H]1CC[C@@H](C)N(c2cc(-c3ccc4c(N)n[nH]c4c3)nc(N)n2)C1)c1ccccc1
InChIInChI=1S/C26H30N8O/c1-15-8-9-19(25(35)29-16(2)17-6-4-3-5-7-17)14-34(15)23-13-21(30-26(28)31-23)18-10-11-20-22(12-18)32-33-24(20)27/h3-7,10-13,15-16,19H,8-9,14H2,1-2H3,(H,29,35)(H3,27,32,33)(H2,28,30,31)/t15-,16?,19+/m1/s1
InChIKeyKNRXRXHTSFLUKK-LQUOLJLFSA-N
MW470.58 g/mol
LogP3.67
Rot. Bonds5

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

(3S,6R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-6-methyl-N-(1-phenylethyl)piperidine-3-carboxamide (PubChem CID 58504810) has the molecular formula C26H30N8O and a molecular weight of 470.58 g/mol. Its IUPAC name is (3S,6R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-6-methyl-N-(1-phenylethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S,6R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-6-methyl-N-(1-phenylethyl)piperidine-3-carboxamide
PubChem CID58504810
Molecular FormulaC26H30N8O
Molecular Weight470.58 g/mol
Exact Mass470.25
IUPAC Name(3S,6R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-6-methyl-N-(1-phenylethyl)piperidine-3-carboxamide
SMILESCC(NC(=O)[C@H]1CC[C@@H](C)N(c2cc(-c3ccc4c(N)n[nH]c4c3)nc(N)n2)C1)c1ccccc1
InChIInChI=1S/C26H30N8O/c1-15-8-9-19(25(35)29-16(2)17-6-4-3-5-7-17)14-34(15)23-13-21(30-26(28)31-23)18-10-11-20-22(12-18)32-33-24(20)27/h3-7,10-13,15-16,19H,8-9,14H2,1-2H3,(H,29,35)(H3,27,32,33)(H2,28,30,31)/t15-,16?,19+/m1/s1
InChIKeyKNRXRXHTSFLUKK-LQUOLJLFSA-N
XLogP3.67
TPSA138.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 53.67
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]-6-methyl-N-(1-phenylethyl)piperidine-3-carboxamide?
The IUPAC name of (3S,6R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-6-methyl-N-(1-phenylethyl)piperidine-3-carboxamide (CID 58504810) is (3S,6R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-6-methyl-N-(1-phenylethyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S,6R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-6-methyl-N-(1-phenylethyl)piperidine-3-carboxamide?
The canonical SMILES for (3S,6R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-6-methyl-N-(1-phenylethyl)piperidine-3-carboxamide is CC(NC(=O)[C@H]1CC[C@@H](C)N(c2cc(-c3ccc4c(N)n[nH]c4c3)nc(N)n2)C1)c1ccccc1.
What is the InChIKey of (3S,6R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-6-methyl-N-(1-phenylethyl)piperidine-3-carboxamide?
The InChIKey is KNRXRXHTSFLUKK-LQUOLJLFSA-N. The full InChI is InChI=1S/C26H30N8O/c1-15-8-9-19(25(35)29-16(2)17-6-4-3-5-7-17)14-34(15)23-13-21(30-26(28)31-23)18-10-11-20-22(12-18)32-33-24(20)27/h3-7,10-13,15-16,19H,8-9,14H2,1-2H3,(H,29,35)(H3,27,32,33)(H2,28,30,31)/t15-,16?,19+/m1/s1.
What are the key properties of (3S,6R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-6-methyl-N-(1-phenylethyl)piperidine-3-carboxamide?
(3S,6R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-6-methyl-N-(1-phenylethyl)piperidine-3-carboxamide has a molecular weight of 470.58 g/mol, XLogP of 3.67, 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]-6-methyl-N-(1-phenylethyl)piperidine-3-carboxamide is sourced from PubChem (CID 58504810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).