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

C25H28N8O2 — CID 66991189

IUPAC[(3S,6R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-6-methylpiperidin-3-yl]-benzylcarbamic acid
SMILESC[C@@H]1CC[C@H](N(Cc2ccccc2)C(=O)O)CN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIInChI=1S/C25H28N8O2/c1-15-7-9-18(33(25(34)35)13-16-5-3-2-4-6-16)14-32(15)22-12-20(28-24(27)29-22)17-8-10-19-21(11-17)30-31-23(19)26/h2-6,8,10-12,15,18H,7,9,13-14H2,1H3,(H,34,35)(H3,26,30,31)(H2,27,28,29)/t15-,18+/m1/s1
InChIKeyVOVCFUYWEAGSOJ-QAPCUYQASA-N
MW472.55 g/mol
LogP3.72
Rot. Bonds5

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

[(3S,6R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-6-methylpiperidin-3-yl]-benzylcarbamic acid (PubChem CID 66991189) has the molecular formula C25H28N8O2 and a molecular weight of 472.55 g/mol. Its IUPAC name is [(3S,6R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-6-methylpiperidin-3-yl]-benzylcarbamic acid.

Molecular Properties

Compound Name[(3S,6R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-6-methylpiperidin-3-yl]-benzylcarbamic acid
PubChem CID66991189
Molecular FormulaC25H28N8O2
Molecular Weight472.55 g/mol
Exact Mass472.23
IUPAC Name[(3S,6R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-6-methylpiperidin-3-yl]-benzylcarbamic acid
SMILESC[C@@H]1CC[C@H](N(Cc2ccccc2)C(=O)O)CN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIInChI=1S/C25H28N8O2/c1-15-7-9-18(33(25(34)35)13-16-5-3-2-4-6-16)14-32(15)22-12-20(28-24(27)29-22)17-8-10-19-21(11-17)30-31-23(19)26/h2-6,8,10-12,15,18H,7,9,13-14H2,1H3,(H,34,35)(H3,26,30,31)(H2,27,28,29)/t15-,18+/m1/s1
InChIKeyVOVCFUYWEAGSOJ-QAPCUYQASA-N
XLogP3.72
TPSA150.28 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.72
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-methylpiperidin-3-yl]-benzylcarbamic acid?
The IUPAC name of [(3S,6R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-6-methylpiperidin-3-yl]-benzylcarbamic acid (CID 66991189) is [(3S,6R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-6-methylpiperidin-3-yl]-benzylcarbamic acid.
What is the SMILES notation for [(3S,6R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-6-methylpiperidin-3-yl]-benzylcarbamic acid?
The canonical SMILES for [(3S,6R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-6-methylpiperidin-3-yl]-benzylcarbamic acid is C[C@@H]1CC[C@H](N(Cc2ccccc2)C(=O)O)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]-6-methylpiperidin-3-yl]-benzylcarbamic acid?
The InChIKey is VOVCFUYWEAGSOJ-QAPCUYQASA-N. The full InChI is InChI=1S/C25H28N8O2/c1-15-7-9-18(33(25(34)35)13-16-5-3-2-4-6-16)14-32(15)22-12-20(28-24(27)29-22)17-8-10-19-21(11-17)30-31-23(19)26/h2-6,8,10-12,15,18H,7,9,13-14H2,1H3,(H,34,35)(H3,26,30,31)(H2,27,28,29)/t15-,18+/m1/s1.
What are the key properties of [(3S,6R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-6-methylpiperidin-3-yl]-benzylcarbamic acid?
[(3S,6R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-6-methylpiperidin-3-yl]-benzylcarbamic acid has a molecular weight of 472.55 g/mol, XLogP of 3.72, 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-methylpiperidin-3-yl]-benzylcarbamic acid is sourced from PubChem (CID 66991189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).