(3S)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-N-(3-chlorophenyl)piperidine-3-carboxamide

C23H23ClN8O — CID 58504671

IUPAC(3S)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-N-(3-chlorophenyl)piperidine-3-carboxamide
SMILESNc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2CCC[C@H](C(=O)Nc3cccc(Cl)c3)C2)n1
InChIInChI=1S/C23H23ClN8O/c24-15-4-1-5-16(10-15)27-22(33)14-3-2-8-32(12-14)20-11-18(28-23(26)29-20)13-6-7-17-19(9-13)30-31-21(17)25/h1,4-7,9-11,14H,2-3,8,12H2,(H,27,33)(H3,25,30,31)(H2,26,28,29)/t14-/m0/s1
InChIKeyGXYUERNSNBSNSD-AWEZNQCLSA-N
MW462.95 g/mol
LogP3.69
Rot. Bonds4

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

(3S)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-N-(3-chlorophenyl)piperidine-3-carboxamide (PubChem CID 58504671) has the molecular formula C23H23ClN8O and a molecular weight of 462.95 g/mol. Its IUPAC name is (3S)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-N-(3-chlorophenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-N-(3-chlorophenyl)piperidine-3-carboxamide
PubChem CID58504671
Molecular FormulaC23H23ClN8O
Molecular Weight462.95 g/mol
Exact Mass462.17
IUPAC Name(3S)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-N-(3-chlorophenyl)piperidine-3-carboxamide
SMILESNc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2CCC[C@H](C(=O)Nc3cccc(Cl)c3)C2)n1
InChIInChI=1S/C23H23ClN8O/c24-15-4-1-5-16(10-15)27-22(33)14-3-2-8-32(12-14)20-11-18(28-23(26)29-20)13-6-7-17-19(9-13)30-31-21(17)25/h1,4-7,9-11,14H,2-3,8,12H2,(H,27,33)(H3,25,30,31)(H2,26,28,29)/t14-/m0/s1
InChIKeyGXYUERNSNBSNSD-AWEZNQCLSA-N
XLogP3.69
TPSA138.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.95
LogP ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-N-(3-chlorophenyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-N-(3-chlorophenyl)piperidine-3-carboxamide (CID 58504671) is (3S)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-N-(3-chlorophenyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-N-(3-chlorophenyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-N-(3-chlorophenyl)piperidine-3-carboxamide is Nc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2CCC[C@H](C(=O)Nc3cccc(Cl)c3)C2)n1.
What is the InChIKey of (3S)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-N-(3-chlorophenyl)piperidine-3-carboxamide?
The InChIKey is GXYUERNSNBSNSD-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H23ClN8O/c24-15-4-1-5-16(10-15)27-22(33)14-3-2-8-32(12-14)20-11-18(28-23(26)29-20)13-6-7-17-19(9-13)30-31-21(17)25/h1,4-7,9-11,14H,2-3,8,12H2,(H,27,33)(H3,25,30,31)(H2,26,28,29)/t14-/m0/s1.
What are the key properties of (3S)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-N-(3-chlorophenyl)piperidine-3-carboxamide?
(3S)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-N-(3-chlorophenyl)piperidine-3-carboxamide has a molecular weight of 462.95 g/mol, XLogP of 3.69, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-N-(3-chlorophenyl)piperidine-3-carboxamide is sourced from PubChem (CID 58504671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).