[(3R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]piperidin-3-yl]-propan-2-ylcarbamic acid

C20H26N8O2 — CID 66990713

IUPAC[(3R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]piperidin-3-yl]-propan-2-ylcarbamic acid
SMILESCC(C)N(C(=O)O)[C@@H]1CCCN(c2cc(-c3ccc4c(N)n[nH]c4c3)nc(N)n2)C1
InChIInChI=1S/C20H26N8O2/c1-11(2)28(20(29)30)13-4-3-7-27(10-13)17-9-15(23-19(22)24-17)12-5-6-14-16(8-12)25-26-18(14)21/h5-6,8-9,11,13H,3-4,7,10H2,1-2H3,(H,29,30)(H3,21,25,26)(H2,22,23,24)/t13-/m1/s1
InChIKeyUQEFWHUQKJGBAK-CYBMUJFWSA-N
MW410.48 g/mol
LogP2.54
Rot. Bonds4

About [(3R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]piperidin-3-yl]-propan-2-ylcarbamic acid

[(3R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]piperidin-3-yl]-propan-2-ylcarbamic acid (PubChem CID 66990713) has the molecular formula C20H26N8O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is [(3R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]piperidin-3-yl]-propan-2-ylcarbamic acid.

Molecular Properties

Compound Name[(3R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]piperidin-3-yl]-propan-2-ylcarbamic acid
PubChem CID66990713
Molecular FormulaC20H26N8O2
Molecular Weight410.48 g/mol
Exact Mass410.22
IUPAC Name[(3R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]piperidin-3-yl]-propan-2-ylcarbamic acid
SMILESCC(C)N(C(=O)O)[C@@H]1CCCN(c2cc(-c3ccc4c(N)n[nH]c4c3)nc(N)n2)C1
InChIInChI=1S/C20H26N8O2/c1-11(2)28(20(29)30)13-4-3-7-27(10-13)17-9-15(23-19(22)24-17)12-5-6-14-16(8-12)25-26-18(14)21/h5-6,8-9,11,13H,3-4,7,10H2,1-2H3,(H,29,30)(H3,21,25,26)(H2,22,23,24)/t13-/m1/s1
InChIKeyUQEFWHUQKJGBAK-CYBMUJFWSA-N
XLogP2.54
TPSA150.28 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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]piperidin-3-yl]-propan-2-ylcarbamic acid?
The IUPAC name of [(3R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]piperidin-3-yl]-propan-2-ylcarbamic acid (CID 66990713) is [(3R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]piperidin-3-yl]-propan-2-ylcarbamic acid.
What is the SMILES notation for [(3R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]piperidin-3-yl]-propan-2-ylcarbamic acid?
The canonical SMILES for [(3R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]piperidin-3-yl]-propan-2-ylcarbamic acid is CC(C)N(C(=O)O)[C@@H]1CCCN(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]piperidin-3-yl]-propan-2-ylcarbamic acid?
The InChIKey is UQEFWHUQKJGBAK-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H26N8O2/c1-11(2)28(20(29)30)13-4-3-7-27(10-13)17-9-15(23-19(22)24-17)12-5-6-14-16(8-12)25-26-18(14)21/h5-6,8-9,11,13H,3-4,7,10H2,1-2H3,(H,29,30)(H3,21,25,26)(H2,22,23,24)/t13-/m1/s1.
What are the key properties of [(3R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]piperidin-3-yl]-propan-2-ylcarbamic acid?
[(3R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]piperidin-3-yl]-propan-2-ylcarbamic acid has a molecular weight of 410.48 g/mol, XLogP of 2.54, 4 rotatable bonds, 4 hydrogen bond donors, and 7 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]piperidin-3-yl]-propan-2-ylcarbamic acid is sourced from PubChem (CID 66990713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).