[(3R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-1-methylpiperidin-1-ium-3-yl]-ethylcarbamic acid

C20H27N8O2+ — CID 66990715

IUPAC[(3R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-1-methylpiperidin-1-ium-3-yl]-ethylcarbamic acid
SMILESCCN(C(=O)O)[C@@H]1CCC[N+](C)(c2cc(-c3ccc4c(N)n[nH]c4c3)nc(N)n2)C1
InChIInChI=1S/C20H26N8O2/c1-3-27(20(29)30)13-5-4-8-28(2,11-13)17-10-15(23-19(22)24-17)12-6-7-14-16(9-12)25-26-18(14)21/h6-7,9-10,13H,3-5,8,11H2,1-2H3,(H5-,21,22,23,24,25,26,29,30)/p+1/t13-,28?/m1/s1
InChIKeyRWLPGGUOHUQQAN-OGMHVPHJSA-O
MW411.49 g/mol
LogP2.28
Rot. Bonds4

About [(3R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-1-methylpiperidin-1-ium-3-yl]-ethylcarbamic acid

[(3R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-1-methylpiperidin-1-ium-3-yl]-ethylcarbamic acid (PubChem CID 66990715) has the molecular formula C20H27N8O2+ and a molecular weight of 411.49 g/mol. Its IUPAC name is [(3R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-1-methylpiperidin-1-ium-3-yl]-ethylcarbamic acid.

Molecular Properties

Compound Name[(3R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-1-methylpiperidin-1-ium-3-yl]-ethylcarbamic acid
PubChem CID66990715
Molecular FormulaC20H27N8O2+
Molecular Weight411.49 g/mol
Exact Mass411.23
IUPAC Name[(3R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-1-methylpiperidin-1-ium-3-yl]-ethylcarbamic acid
SMILESCCN(C(=O)O)[C@@H]1CCC[N+](C)(c2cc(-c3ccc4c(N)n[nH]c4c3)nc(N)n2)C1
InChIInChI=1S/C20H26N8O2/c1-3-27(20(29)30)13-5-4-8-28(2,11-13)17-10-15(23-19(22)24-17)12-6-7-14-16(9-12)25-26-18(14)21/h6-7,9-10,13H,3-5,8,11H2,1-2H3,(H5-,21,22,23,24,25,26,29,30)/p+1/t13-,28?/m1/s1
InChIKeyRWLPGGUOHUQQAN-OGMHVPHJSA-O
XLogP2.28
TPSA147.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-1-methylpiperidin-1-ium-3-yl]-ethylcarbamic acid?
The IUPAC name of [(3R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-1-methylpiperidin-1-ium-3-yl]-ethylcarbamic acid (CID 66990715) is [(3R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-1-methylpiperidin-1-ium-3-yl]-ethylcarbamic acid.
What is the SMILES notation for [(3R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-1-methylpiperidin-1-ium-3-yl]-ethylcarbamic acid?
The canonical SMILES for [(3R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-1-methylpiperidin-1-ium-3-yl]-ethylcarbamic acid is CCN(C(=O)O)[C@@H]1CCC[N+](C)(c2cc(-c3ccc4c(N)n[nH]c4c3)nc(N)n2)C1.
What is the InChIKey of [(3R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-1-methylpiperidin-1-ium-3-yl]-ethylcarbamic acid?
The InChIKey is RWLPGGUOHUQQAN-OGMHVPHJSA-O. The full InChI is InChI=1S/C20H26N8O2/c1-3-27(20(29)30)13-5-4-8-28(2,11-13)17-10-15(23-19(22)24-17)12-6-7-14-16(9-12)25-26-18(14)21/h6-7,9-10,13H,3-5,8,11H2,1-2H3,(H5-,21,22,23,24,25,26,29,30)/p+1/t13-,28?/m1/s1.
What are the key properties of [(3R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-1-methylpiperidin-1-ium-3-yl]-ethylcarbamic acid?
[(3R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-1-methylpiperidin-1-ium-3-yl]-ethylcarbamic acid has a molecular weight of 411.49 g/mol, XLogP of 2.28, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-1-methylpiperidin-1-ium-3-yl]-ethylcarbamic acid is sourced from PubChem (CID 66990715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).