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

C27H35FN4O3 — CID 160596546

IUPAC(5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroquinazolin-4-yl]amino]-5-methylnonan-2-one
SMILESCCCC[C@](C)(CCC(C)=O)Nc1nc(NCc2ccc(OC)cc2OC)nc2cc(F)ccc12
InChIInChI=1S/C27H35FN4O3/c1-6-7-13-27(3,14-12-18(2)33)32-25-22-11-9-20(28)15-23(22)30-26(31-25)29-17-19-8-10-21(34-4)16-24(19)35-5/h8-11,15-16H,6-7,12-14,17H2,1-5H3,(H2,29,30,31,32)/t27-/m1/s1
InChIKeyHDNQGBRHPQRFGJ-HHHXNRCGSA-N
MW482.60 g/mol
LogP6.13
Rot. Bonds13

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

(5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroquinazolin-4-yl]amino]-5-methylnonan-2-one (PubChem CID 160596546) has the molecular formula C27H35FN4O3 and a molecular weight of 482.60 g/mol. Its IUPAC name is (5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroquinazolin-4-yl]amino]-5-methylnonan-2-one.

Molecular Properties

Compound Name(5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroquinazolin-4-yl]amino]-5-methylnonan-2-one
PubChem CID160596546
Molecular FormulaC27H35FN4O3
Molecular Weight482.60 g/mol
Exact Mass482.27
IUPAC Name(5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroquinazolin-4-yl]amino]-5-methylnonan-2-one
SMILESCCCC[C@](C)(CCC(C)=O)Nc1nc(NCc2ccc(OC)cc2OC)nc2cc(F)ccc12
InChIInChI=1S/C27H35FN4O3/c1-6-7-13-27(3,14-12-18(2)33)32-25-22-11-9-20(28)15-23(22)30-26(31-25)29-17-19-8-10-21(34-4)16-24(19)35-5/h8-11,15-16H,6-7,12-14,17H2,1-5H3,(H2,29,30,31,32)/t27-/m1/s1
InChIKeyHDNQGBRHPQRFGJ-HHHXNRCGSA-N
XLogP6.13
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.60
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

N6-[(3,4,5-trimethoxyphenyl)methyl]quinazoline-2,4,6-triamine
CID 291270
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
4-N-benzyl-2-N-[(4-methoxyphenyl)methyl]quinazoline-2,4-diamine
CID 45382111
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-methyl-N6-[(2,3,4-trimethoxyphenyl)methyl]quinazoline-2,4,6-triamine
CID 462125
N6-[(2,4,5-trimethoxyphenyl)methyl]quinazoline-2,4,6-triamine
CID 462127
N'-[2-(4-Methoxy-phenyl)-quinazolin-4-yl]-N,N-dimethyl-propane-1,3-diamine
CID 2791333

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroquinazolin-4-yl]amino]-5-methylnonan-2-one?
The IUPAC name of (5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroquinazolin-4-yl]amino]-5-methylnonan-2-one (CID 160596546) is (5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroquinazolin-4-yl]amino]-5-methylnonan-2-one.
What is the SMILES notation for (5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroquinazolin-4-yl]amino]-5-methylnonan-2-one?
The canonical SMILES for (5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroquinazolin-4-yl]amino]-5-methylnonan-2-one is CCCC[C@](C)(CCC(C)=O)Nc1nc(NCc2ccc(OC)cc2OC)nc2cc(F)ccc12.
What is the InChIKey of (5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroquinazolin-4-yl]amino]-5-methylnonan-2-one?
The InChIKey is HDNQGBRHPQRFGJ-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H35FN4O3/c1-6-7-13-27(3,14-12-18(2)33)32-25-22-11-9-20(28)15-23(22)30-26(31-25)29-17-19-8-10-21(34-4)16-24(19)35-5/h8-11,15-16H,6-7,12-14,17H2,1-5H3,(H2,29,30,31,32)/t27-/m1/s1.
What are the key properties of (5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroquinazolin-4-yl]amino]-5-methylnonan-2-one?
(5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroquinazolin-4-yl]amino]-5-methylnonan-2-one has a molecular weight of 482.60 g/mol, XLogP of 6.13, 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]-7-fluoroquinazolin-4-yl]amino]-5-methylnonan-2-one is sourced from PubChem (CID 160596546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).