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

C24H26N8O2 — CID 66990879

IUPAC[(3R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]piperidin-3-yl]-benzylcarbamic acid
SMILESNc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2CCC[C@@H](N(Cc3ccccc3)C(=O)O)C2)n1
InChIInChI=1S/C24H26N8O2/c25-22-18-9-8-16(11-20(18)29-30-22)19-12-21(28-23(26)27-19)31-10-4-7-17(14-31)32(24(33)34)13-15-5-2-1-3-6-15/h1-3,5-6,8-9,11-12,17H,4,7,10,13-14H2,(H,33,34)(H3,25,29,30)(H2,26,27,28)/t17-/m1/s1
InChIKeyJWFCAOHIGJAIDE-QGZVFWFLSA-N
MW458.53 g/mol
LogP3.33
Rot. Bonds5

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

[(3R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]piperidin-3-yl]-benzylcarbamic acid (PubChem CID 66990879) has the molecular formula C24H26N8O2 and a molecular weight of 458.53 g/mol. Its IUPAC name is [(3R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]piperidin-3-yl]-benzylcarbamic acid.

Molecular Properties

Compound Name[(3R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]piperidin-3-yl]-benzylcarbamic acid
PubChem CID66990879
Molecular FormulaC24H26N8O2
Molecular Weight458.53 g/mol
Exact Mass458.22
IUPAC Name[(3R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]piperidin-3-yl]-benzylcarbamic acid
SMILESNc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2CCC[C@@H](N(Cc3ccccc3)C(=O)O)C2)n1
InChIInChI=1S/C24H26N8O2/c25-22-18-9-8-16(11-20(18)29-30-22)19-12-21(28-23(26)27-19)31-10-4-7-17(14-31)32(24(33)34)13-15-5-2-1-3-6-15/h1-3,5-6,8-9,11-12,17H,4,7,10,13-14H2,(H,33,34)(H3,25,29,30)(H2,26,27,28)/t17-/m1/s1
InChIKeyJWFCAOHIGJAIDE-QGZVFWFLSA-N
XLogP3.33
TPSA150.28 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 53.33
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]-benzylcarbamic acid?
The IUPAC name of [(3R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]piperidin-3-yl]-benzylcarbamic acid (CID 66990879) is [(3R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]piperidin-3-yl]-benzylcarbamic acid.
What is the SMILES notation for [(3R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]piperidin-3-yl]-benzylcarbamic acid?
The canonical SMILES for [(3R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]piperidin-3-yl]-benzylcarbamic acid is Nc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2CCC[C@@H](N(Cc3ccccc3)C(=O)O)C2)n1.
What is the InChIKey of [(3R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]piperidin-3-yl]-benzylcarbamic acid?
The InChIKey is JWFCAOHIGJAIDE-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H26N8O2/c25-22-18-9-8-16(11-20(18)29-30-22)19-12-21(28-23(26)27-19)31-10-4-7-17(14-31)32(24(33)34)13-15-5-2-1-3-6-15/h1-3,5-6,8-9,11-12,17H,4,7,10,13-14H2,(H,33,34)(H3,25,29,30)(H2,26,27,28)/t17-/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]-benzylcarbamic acid?
[(3R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]piperidin-3-yl]-benzylcarbamic acid has a molecular weight of 458.53 g/mol, XLogP of 3.33, 5 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]-benzylcarbamic acid is sourced from PubChem (CID 66990879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).