4-[[(1S)-1-[5-methyl-4-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-2-yl]ethyl]amino]quinoline-3-carbonitrile

C27H28N6O3S — CID 71142677

IUPAC4-[[(1S)-1-[5-methyl-4-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-2-yl]ethyl]amino]quinoline-3-carbonitrile
SMILESCc1cccc2nc([C@H](C)Nc3c(C#N)cnc4ccccc34)nc(OC3CCN(S(C)(=O)=O)CC3)c12
InChIInChI=1S/C27H28N6O3S/c1-17-7-6-10-23-24(17)27(36-20-11-13-33(14-12-20)37(3,34)35)32-26(31-23)18(2)30-25-19(15-28)16-29-22-9-5-4-8-21(22)25/h4-10,16,18,20H,11-14H2,1-3H3,(H,29,30)/t18-/m0/s1
InChIKeyGHXNSIPJBAPYDV-SFHVURJKSA-N
MW516.63 g/mol
LogP4.33
Rot. Bonds6

About 4-[[(1S)-1-[5-methyl-4-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-2-yl]ethyl]amino]quinoline-3-carbonitrile

4-[[(1S)-1-[5-methyl-4-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-2-yl]ethyl]amino]quinoline-3-carbonitrile (PubChem CID 71142677) has the molecular formula C27H28N6O3S and a molecular weight of 516.63 g/mol. Its IUPAC name is 4-[[(1S)-1-[5-methyl-4-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-2-yl]ethyl]amino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[[(1S)-1-[5-methyl-4-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-2-yl]ethyl]amino]quinoline-3-carbonitrile
PubChem CID71142677
Molecular FormulaC27H28N6O3S
Molecular Weight516.63 g/mol
Exact Mass516.19
IUPAC Name4-[[(1S)-1-[5-methyl-4-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-2-yl]ethyl]amino]quinoline-3-carbonitrile
SMILESCc1cccc2nc([C@H](C)Nc3c(C#N)cnc4ccccc34)nc(OC3CCN(S(C)(=O)=O)CC3)c12
InChIInChI=1S/C27H28N6O3S/c1-17-7-6-10-23-24(17)27(36-20-11-13-33(14-12-20)37(3,34)35)32-26(31-23)18(2)30-25-19(15-28)16-29-22-9-5-4-8-21(22)25/h4-10,16,18,20H,11-14H2,1-3H3,(H,29,30)/t18-/m0/s1
InChIKeyGHXNSIPJBAPYDV-SFHVURJKSA-N
XLogP4.33
TPSA121.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.63
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[[(1S)-1-[5-methyl-4-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-2-yl]ethyl]amino]quinoline-3-carbonitrile with MolForge

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Related Compounds

N-[(1S)-1-[5-methyl-4-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-2-yl]ethyl]quinazolin-4-amine
CID 71142632
3-fluoro-N-[(1S)-1-[8-methyl-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]quinolin-4-amine
CID 71142666
2-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-4-amine
CID 160565396
3-[1-[4-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-2-yl]ethylimino]-3-(1H-pyrrol-2-yl)prop-1-en-1-amine
CID 163613502
4-(2-methylanilino)quinoline-3-carbonitrile
CID 10015424
4-(methylamino)quinoline-3-carbonitrile
CID 43668892
3-[(3-cyanoquinolin-4-yl)amino]butanoic acid
CID 43668869
1-(8-methyl-7H-purin-6-yl)-2-[1-[1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]hydrazine
CID 91608065
4-[(4-hydroxycyclohexyl)amino]quinoline-3-carbonitrile
CID 43668939
4-[(3-methylcyclohexyl)amino]quinoline-3-carbonitrile
CID 43668993
4-[(5-methylpyrazin-2-yl)methylamino]quinoline-3-carbonitrile
CID 62846842
4-[5-(1-methylsulfonylpiperidin-4-yl)oxy-2-(pentan-2-ylamino)pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol
CID 137420276

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-[5-methyl-4-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-2-yl]ethyl]amino]quinoline-3-carbonitrile?
The IUPAC name of 4-[[(1S)-1-[5-methyl-4-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-2-yl]ethyl]amino]quinoline-3-carbonitrile (CID 71142677) is 4-[[(1S)-1-[5-methyl-4-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-2-yl]ethyl]amino]quinoline-3-carbonitrile.
What is the SMILES notation for 4-[[(1S)-1-[5-methyl-4-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-2-yl]ethyl]amino]quinoline-3-carbonitrile?
The canonical SMILES for 4-[[(1S)-1-[5-methyl-4-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-2-yl]ethyl]amino]quinoline-3-carbonitrile is Cc1cccc2nc([C@H](C)Nc3c(C#N)cnc4ccccc34)nc(OC3CCN(S(C)(=O)=O)CC3)c12.
What is the InChIKey of 4-[[(1S)-1-[5-methyl-4-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-2-yl]ethyl]amino]quinoline-3-carbonitrile?
The InChIKey is GHXNSIPJBAPYDV-SFHVURJKSA-N. The full InChI is InChI=1S/C27H28N6O3S/c1-17-7-6-10-23-24(17)27(36-20-11-13-33(14-12-20)37(3,34)35)32-26(31-23)18(2)30-25-19(15-28)16-29-22-9-5-4-8-21(22)25/h4-10,16,18,20H,11-14H2,1-3H3,(H,29,30)/t18-/m0/s1.
What are the key properties of 4-[[(1S)-1-[5-methyl-4-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-2-yl]ethyl]amino]quinoline-3-carbonitrile?
4-[[(1S)-1-[5-methyl-4-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-2-yl]ethyl]amino]quinoline-3-carbonitrile has a molecular weight of 516.63 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-[5-methyl-4-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-2-yl]ethyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 71142677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).