N-[(3S)-1-[(4-chlorophenyl)methyl]piperidin-3-yl]-4-methyl-6-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazolin-2-amine

C31H33ClN4 — CID 164820951

IUPACN-[(3S)-1-[(4-chlorophenyl)methyl]piperidin-3-yl]-4-methyl-6-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazolin-2-amine
SMILESCc1nc(N[C@H]2CCCN(Cc3ccc(Cl)cc3)C2)nc2ccc(-c3cccc4c3CCCC4)cc12
InChIInChI=1S/C31H33ClN4/c1-21-29-18-24(28-10-4-7-23-6-2-3-9-27(23)28)13-16-30(29)35-31(33-21)34-26-8-5-17-36(20-26)19-22-11-14-25(32)15-12-22/h4,7,10-16,18,26H,2-3,5-6,8-9,17,19-20H2,1H3,(H,33,34,35)/t26-/m0/s1
InChIKeyXCEHDMPFYIRQHE-SANMLTNESA-N
MW497.09 g/mol
LogP7.21
Rot. Bonds5

About N-[(3S)-1-[(4-chlorophenyl)methyl]piperidin-3-yl]-4-methyl-6-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazolin-2-amine

N-[(3S)-1-[(4-chlorophenyl)methyl]piperidin-3-yl]-4-methyl-6-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazolin-2-amine (PubChem CID 164820951) has the molecular formula C31H33ClN4 and a molecular weight of 497.09 g/mol. Its IUPAC name is N-[(3S)-1-[(4-chlorophenyl)methyl]piperidin-3-yl]-4-methyl-6-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazolin-2-amine.

Molecular Properties

Compound NameN-[(3S)-1-[(4-chlorophenyl)methyl]piperidin-3-yl]-4-methyl-6-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazolin-2-amine
PubChem CID164820951
Molecular FormulaC31H33ClN4
Molecular Weight497.09 g/mol
Exact Mass496.24
IUPAC NameN-[(3S)-1-[(4-chlorophenyl)methyl]piperidin-3-yl]-4-methyl-6-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazolin-2-amine
SMILESCc1nc(N[C@H]2CCCN(Cc3ccc(Cl)cc3)C2)nc2ccc(-c3cccc4c3CCCC4)cc12
InChIInChI=1S/C31H33ClN4/c1-21-29-18-24(28-10-4-7-23-6-2-3-9-27(23)28)13-16-30(29)35-31(33-21)34-26-8-5-17-36(20-26)19-22-11-14-25(32)15-12-22/h4,7,10-16,18,26H,2-3,5-6,8-9,17,19-20H2,1H3,(H,33,34,35)/t26-/m0/s1
InChIKeyXCEHDMPFYIRQHE-SANMLTNESA-N
XLogP7.21
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.09
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-methyl-6-(2-methyl-3-pyridinyl)quinazolin-2-amine
CID 164820996
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-6-(6-chloroquinolin-4-yl)-4-methylquinazolin-2-amine
CID 164820966
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-methyl-6-(5-methyl-1H-indazol-4-yl)quinazolin-2-amine
CID 164821012
1-[5-[2-[[1-(4-chlorobenzoyl)-2-methylpiperidin-4-yl]amino]-4-methylquinazolin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 164820970
2-N-[(3R)-1-benzylpiperidin-3-yl]quinazoline-2,4-diamine
CID 99780455
6-(7-fluoro-2-methylquinolin-8-yl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-methylquinazolin-2-amine
CID 164821038
4-(azepan-1-yl)-N-(1-benzylpiperidin-3-yl)quinazolin-2-amine
CID 77215106
4-(azepan-1-yl)-N-(1-benzylpiperidin-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine
CID 66902937
(4-chlorophenyl)-[(2R,4R)-4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methylquinazolin-2-yl]amino]-2-methylpiperidin-1-yl]methanone
CID 164820994
N-methyl-1-[(4-phenylphenyl)methyl]piperidin-3-amine
CID 62535196
4-(azepan-1-yl)-N-[(3R)-1-benzylazepan-3-yl]-5,6,7,8-tetrahydroquinazolin-2-amine
CID 66904684
N-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl]-4-methylpyrimidin-2-amine
CID 172891849

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[(4-chlorophenyl)methyl]piperidin-3-yl]-4-methyl-6-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazolin-2-amine?
The IUPAC name of N-[(3S)-1-[(4-chlorophenyl)methyl]piperidin-3-yl]-4-methyl-6-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazolin-2-amine (CID 164820951) is N-[(3S)-1-[(4-chlorophenyl)methyl]piperidin-3-yl]-4-methyl-6-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazolin-2-amine.
What is the SMILES notation for N-[(3S)-1-[(4-chlorophenyl)methyl]piperidin-3-yl]-4-methyl-6-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazolin-2-amine?
The canonical SMILES for N-[(3S)-1-[(4-chlorophenyl)methyl]piperidin-3-yl]-4-methyl-6-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazolin-2-amine is Cc1nc(N[C@H]2CCCN(Cc3ccc(Cl)cc3)C2)nc2ccc(-c3cccc4c3CCCC4)cc12.
What is the InChIKey of N-[(3S)-1-[(4-chlorophenyl)methyl]piperidin-3-yl]-4-methyl-6-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazolin-2-amine?
The InChIKey is XCEHDMPFYIRQHE-SANMLTNESA-N. The full InChI is InChI=1S/C31H33ClN4/c1-21-29-18-24(28-10-4-7-23-6-2-3-9-27(23)28)13-16-30(29)35-31(33-21)34-26-8-5-17-36(20-26)19-22-11-14-25(32)15-12-22/h4,7,10-16,18,26H,2-3,5-6,8-9,17,19-20H2,1H3,(H,33,34,35)/t26-/m0/s1.
What are the key properties of N-[(3S)-1-[(4-chlorophenyl)methyl]piperidin-3-yl]-4-methyl-6-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazolin-2-amine?
N-[(3S)-1-[(4-chlorophenyl)methyl]piperidin-3-yl]-4-methyl-6-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazolin-2-amine has a molecular weight of 497.09 g/mol, XLogP of 7.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[(4-chlorophenyl)methyl]piperidin-3-yl]-4-methyl-6-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazolin-2-amine is sourced from PubChem (CID 164820951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).