3-[(1R)-1-[[7-methoxy-2-methyl-6-[4-(morpholine-4-carbonyl)piperidin-1-yl]quinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile

C30H36N6O3 — CID 167494679

IUPAC3-[(1R)-1-[[7-methoxy-2-methyl-6-[4-(morpholine-4-carbonyl)piperidin-1-yl]quinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile
SMILESCOc1cc2nc(C)nc(N[C@H](C)c3cccc(C#N)c3C)c2cc1N1CCC(C(=O)N2CCOCC2)CC1
InChIInChI=1S/C30H36N6O3/c1-19-23(18-31)6-5-7-24(19)20(2)32-29-25-16-27(28(38-4)17-26(25)33-21(3)34-29)35-10-8-22(9-11-35)30(37)36-12-14-39-15-13-36/h5-7,16-17,20,22H,8-15H2,1-4H3,(H,32,33,34)/t20-/m1/s1
InChIKeyRCKNGTODIBTIRB-HXUWFJFHSA-N
MW528.66 g/mol
LogP4.38
Rot. Bonds6

About 3-[(1R)-1-[[7-methoxy-2-methyl-6-[4-(morpholine-4-carbonyl)piperidin-1-yl]quinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile

3-[(1R)-1-[[7-methoxy-2-methyl-6-[4-(morpholine-4-carbonyl)piperidin-1-yl]quinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile (PubChem CID 167494679) has the molecular formula C30H36N6O3 and a molecular weight of 528.66 g/mol. Its IUPAC name is 3-[(1R)-1-[[7-methoxy-2-methyl-6-[4-(morpholine-4-carbonyl)piperidin-1-yl]quinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile.

Molecular Properties

Compound Name3-[(1R)-1-[[7-methoxy-2-methyl-6-[4-(morpholine-4-carbonyl)piperidin-1-yl]quinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile
PubChem CID167494679
Molecular FormulaC30H36N6O3
Molecular Weight528.66 g/mol
Exact Mass528.28
IUPAC Name3-[(1R)-1-[[7-methoxy-2-methyl-6-[4-(morpholine-4-carbonyl)piperidin-1-yl]quinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile
SMILESCOc1cc2nc(C)nc(N[C@H](C)c3cccc(C#N)c3C)c2cc1N1CCC(C(=O)N2CCOCC2)CC1
InChIInChI=1S/C30H36N6O3/c1-19-23(18-31)6-5-7-24(19)20(2)32-29-25-16-27(28(38-4)17-26(25)33-21(3)34-29)35-10-8-22(9-11-35)30(37)36-12-14-39-15-13-36/h5-7,16-17,20,22H,8-15H2,1-4H3,(H,32,33,34)/t20-/m1/s1
InChIKeyRCKNGTODIBTIRB-HXUWFJFHSA-N
XLogP4.38
TPSA103.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.66
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[(1R)-1-[[6-(9-acetyl-3-azaspiro[5.5]undecan-3-yl)-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile
CID 172515635
3-[(1R)-1-[[7-methoxy-2-methyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)quinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile
CID 172515640
methyl 4-[4-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexane-1-carboxylate
CID 171521520
3-[(1R)-1-[[6-(1-acetyl-4-hydroxypiperidin-4-yl)-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile
CID 172515608
3-[(1R)-1-[[6-(1-acetyl-4-methoxypiperidin-4-yl)-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile
CID 167494665
3-[(1R)-1-[[7-methoxy-2-methyl-6-(3-oxo-9-oxa-3λ5-phosphaspiro[5.5]undecan-3-yl)quinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile
CID 172515622
3-[(1R)-1-[[6-(4-hydroxy-1-methylsulfonylpiperidin-4-yl)-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile
CID 172515632
1-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-4-methyl-7-morpholin-4-ylphthalazine-6-carbonitrile
CID 166548613
[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]-morpholin-4-ylmethanone
CID 164550519
2-chloro-2-[6-[1-(3-cyano-2-methylphenyl)ethylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-morpholin-4-ylacetamide
CID 175574516
1-[1-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]piperidine-4-carboxylic acid
CID 171521653
N-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-6-dimethylphosphoryl-7-methoxy-2-methylquinazolin-4-amine
CID 164568872

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[[7-methoxy-2-methyl-6-[4-(morpholine-4-carbonyl)piperidin-1-yl]quinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile?
The IUPAC name of 3-[(1R)-1-[[7-methoxy-2-methyl-6-[4-(morpholine-4-carbonyl)piperidin-1-yl]quinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile (CID 167494679) is 3-[(1R)-1-[[7-methoxy-2-methyl-6-[4-(morpholine-4-carbonyl)piperidin-1-yl]quinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile.
What is the SMILES notation for 3-[(1R)-1-[[7-methoxy-2-methyl-6-[4-(morpholine-4-carbonyl)piperidin-1-yl]quinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile?
The canonical SMILES for 3-[(1R)-1-[[7-methoxy-2-methyl-6-[4-(morpholine-4-carbonyl)piperidin-1-yl]quinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile is COc1cc2nc(C)nc(N[C@H](C)c3cccc(C#N)c3C)c2cc1N1CCC(C(=O)N2CCOCC2)CC1.
What is the InChIKey of 3-[(1R)-1-[[7-methoxy-2-methyl-6-[4-(morpholine-4-carbonyl)piperidin-1-yl]quinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile?
The InChIKey is RCKNGTODIBTIRB-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H36N6O3/c1-19-23(18-31)6-5-7-24(19)20(2)32-29-25-16-27(28(38-4)17-26(25)33-21(3)34-29)35-10-8-22(9-11-35)30(37)36-12-14-39-15-13-36/h5-7,16-17,20,22H,8-15H2,1-4H3,(H,32,33,34)/t20-/m1/s1.
What are the key properties of 3-[(1R)-1-[[7-methoxy-2-methyl-6-[4-(morpholine-4-carbonyl)piperidin-1-yl]quinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile?
3-[(1R)-1-[[7-methoxy-2-methyl-6-[4-(morpholine-4-carbonyl)piperidin-1-yl]quinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile has a molecular weight of 528.66 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-[[7-methoxy-2-methyl-6-[4-(morpholine-4-carbonyl)piperidin-1-yl]quinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile is sourced from PubChem (CID 167494679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).