(5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]-6,7-difluoroquinazolin-4-yl]amino]-5-methylnonan-2-one

C27H34F2N4O3 — CID 159340359

IUPAC(5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]-6,7-difluoroquinazolin-4-yl]amino]-5-methylnonan-2-one
SMILESCCCC[C@](C)(CCC(C)=O)Nc1nc(NCc2ccc(OC)cc2OC)nc2cc(F)c(F)cc12
InChIInChI=1S/C27H34F2N4O3/c1-6-7-11-27(3,12-10-17(2)34)33-25-20-14-21(28)22(29)15-23(20)31-26(32-25)30-16-18-8-9-19(35-4)13-24(18)36-5/h8-9,13-15H,6-7,10-12,16H2,1-5H3,(H2,30,31,32,33)/t27-/m1/s1
InChIKeyVGPXPWQJTXBEKE-HHHXNRCGSA-N
MW500.59 g/mol
LogP6.27
Rot. Bonds13

About (5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]-6,7-difluoroquinazolin-4-yl]amino]-5-methylnonan-2-one

(5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]-6,7-difluoroquinazolin-4-yl]amino]-5-methylnonan-2-one (PubChem CID 159340359) has the molecular formula C27H34F2N4O3 and a molecular weight of 500.59 g/mol. Its IUPAC name is (5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]-6,7-difluoroquinazolin-4-yl]amino]-5-methylnonan-2-one.

Molecular Properties

Compound Name(5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]-6,7-difluoroquinazolin-4-yl]amino]-5-methylnonan-2-one
PubChem CID159340359
Molecular FormulaC27H34F2N4O3
Molecular Weight500.59 g/mol
Exact Mass500.26
IUPAC Name(5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]-6,7-difluoroquinazolin-4-yl]amino]-5-methylnonan-2-one
SMILESCCCC[C@](C)(CCC(C)=O)Nc1nc(NCc2ccc(OC)cc2OC)nc2cc(F)c(F)cc12
InChIInChI=1S/C27H34F2N4O3/c1-6-7-11-27(3,12-10-17(2)34)33-25-20-14-21(28)22(29)15-23(20)31-26(32-25)30-16-18-8-9-19(35-4)13-24(18)36-5/h8-9,13-15H,6-7,10-12,16H2,1-5H3,(H2,30,31,32,33)/t27-/m1/s1
InChIKeyVGPXPWQJTXBEKE-HHHXNRCGSA-N
XLogP6.27
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.59
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]-6,7-difluoroquinazolin-4-yl]amino]-5-methylnonan-2-one with MolForge

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Related Compounds

N6-[(2,4-dimethoxyphenyl)methyl]-N6-methyl-quinazoline-2,4,6-triamine
CID 462129
4-N-[(2-methoxyphenyl)methyl]-2-N-(2-methylphenyl)quinazoline-2,4-diamine
CID 19988703
N-[(3,4-difluorophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-amine
CID 49865083
N6-[(3,5-dimethoxyphenyl)methyl]quinazoline-2,4,6-triamine
CID 462119
N6-[(2,4-dimethoxyphenyl)methyl]quinazoline-2,4,6-triamine
CID 462121
N6-[(2,3,4-trimethoxyphenyl)methyl]quinazoline-2,4,6-triamine
CID 462122
N6-[(2,4,6-trimethoxyphenyl)methyl]quinazoline-2,4,6-triamine
CID 462124
N6-[(2,4,5-trimethoxyphenyl)methyl]quinazoline-2,4,6-triamine
CID 462127
N-[(2,4-dimethoxyphenyl)methyl]-6-[2-[(dimethylamino)methyl]phenyl]quinazolin-4-amine
CID 3232832
N-[(2,4-dimethoxyphenyl)methyl]-6-(3-methoxyphenyl)quinazolin-4-amine
CID 3232936
N-[(2,4-dimethoxyphenyl)methyl]-2-[2-[(dimethylamino)methyl]phenyl]quinazolin-4-amine
CID 3233048
N-[3-[4-[(2,4-dimethoxyphenyl)methylamino]quinazolin-2-yl]phenyl]methanesulfonamide
CID 3233316

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]-6,7-difluoroquinazolin-4-yl]amino]-5-methylnonan-2-one?
The IUPAC name of (5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]-6,7-difluoroquinazolin-4-yl]amino]-5-methylnonan-2-one (CID 159340359) is (5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]-6,7-difluoroquinazolin-4-yl]amino]-5-methylnonan-2-one.
What is the SMILES notation for (5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]-6,7-difluoroquinazolin-4-yl]amino]-5-methylnonan-2-one?
The canonical SMILES for (5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]-6,7-difluoroquinazolin-4-yl]amino]-5-methylnonan-2-one is CCCC[C@](C)(CCC(C)=O)Nc1nc(NCc2ccc(OC)cc2OC)nc2cc(F)c(F)cc12.
What is the InChIKey of (5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]-6,7-difluoroquinazolin-4-yl]amino]-5-methylnonan-2-one?
The InChIKey is VGPXPWQJTXBEKE-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H34F2N4O3/c1-6-7-11-27(3,12-10-17(2)34)33-25-20-14-21(28)22(29)15-23(20)31-26(32-25)30-16-18-8-9-19(35-4)13-24(18)36-5/h8-9,13-15H,6-7,10-12,16H2,1-5H3,(H2,30,31,32,33)/t27-/m1/s1.
What are the key properties of (5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]-6,7-difluoroquinazolin-4-yl]amino]-5-methylnonan-2-one?
(5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]-6,7-difluoroquinazolin-4-yl]amino]-5-methylnonan-2-one has a molecular weight of 500.59 g/mol, XLogP of 6.27, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]-6,7-difluoroquinazolin-4-yl]amino]-5-methylnonan-2-one is sourced from PubChem (CID 159340359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).