(3R)-1-[2-(3-cyano-4-methylanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]-N-methylpiperidine-3-carboxamide

C23H28N6O — CID 118976761

IUPAC(3R)-1-[2-(3-cyano-4-methylanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]-N-methylpiperidine-3-carboxamide
SMILESCNC(=O)[C@@H]1CCCN(c2nc(Nc3ccc(C)c(C#N)c3)nc3c2CCCC3)C1
InChIInChI=1S/C23H28N6O/c1-15-9-10-18(12-17(15)13-24)26-23-27-20-8-4-3-7-19(20)21(28-23)29-11-5-6-16(14-29)22(30)25-2/h9-10,12,16H,3-8,11,14H2,1-2H3,(H,25,30)(H,26,27,28)/t16-/m1/s1
InChIKeyATLCBRMRZNYLLA-MRXNPFEDSA-N
MW404.52 g/mol
LogP3.24
Rot. Bonds4

About (3R)-1-[2-(3-cyano-4-methylanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]-N-methylpiperidine-3-carboxamide

(3R)-1-[2-(3-cyano-4-methylanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]-N-methylpiperidine-3-carboxamide (PubChem CID 118976761) has the molecular formula C23H28N6O and a molecular weight of 404.52 g/mol. Its IUPAC name is (3R)-1-[2-(3-cyano-4-methylanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]-N-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[2-(3-cyano-4-methylanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]-N-methylpiperidine-3-carboxamide
PubChem CID118976761
Molecular FormulaC23H28N6O
Molecular Weight404.52 g/mol
Exact Mass404.23
IUPAC Name(3R)-1-[2-(3-cyano-4-methylanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]-N-methylpiperidine-3-carboxamide
SMILESCNC(=O)[C@@H]1CCCN(c2nc(Nc3ccc(C)c(C#N)c3)nc3c2CCCC3)C1
InChIInChI=1S/C23H28N6O/c1-15-9-10-18(12-17(15)13-24)26-23-27-20-8-4-3-7-19(20)21(28-23)29-11-5-6-16(14-29)22(30)25-2/h9-10,12,16H,3-8,11,14H2,1-2H3,(H,25,30)(H,26,27,28)/t16-/m1/s1
InChIKeyATLCBRMRZNYLLA-MRXNPFEDSA-N
XLogP3.24
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-(3-cyano-4-methylanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]-N-methylpiperidine-3-carboxamide?
The IUPAC name of (3R)-1-[2-(3-cyano-4-methylanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]-N-methylpiperidine-3-carboxamide (CID 118976761) is (3R)-1-[2-(3-cyano-4-methylanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]-N-methylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[2-(3-cyano-4-methylanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]-N-methylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-1-[2-(3-cyano-4-methylanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]-N-methylpiperidine-3-carboxamide is CNC(=O)[C@@H]1CCCN(c2nc(Nc3ccc(C)c(C#N)c3)nc3c2CCCC3)C1.
What is the InChIKey of (3R)-1-[2-(3-cyano-4-methylanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]-N-methylpiperidine-3-carboxamide?
The InChIKey is ATLCBRMRZNYLLA-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H28N6O/c1-15-9-10-18(12-17(15)13-24)26-23-27-20-8-4-3-7-19(20)21(28-23)29-11-5-6-16(14-29)22(30)25-2/h9-10,12,16H,3-8,11,14H2,1-2H3,(H,25,30)(H,26,27,28)/t16-/m1/s1.
What are the key properties of (3R)-1-[2-(3-cyano-4-methylanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]-N-methylpiperidine-3-carboxamide?
(3R)-1-[2-(3-cyano-4-methylanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]-N-methylpiperidine-3-carboxamide has a molecular weight of 404.52 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-(3-cyano-4-methylanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]-N-methylpiperidine-3-carboxamide is sourced from PubChem (CID 118976761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).