(5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]quinazolin-4-yl]amino]nonan-2-one

C26H34N4O3 — CID 157383740

IUPAC(5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]quinazolin-4-yl]amino]nonan-2-one
SMILESCCCC[C@H](CCC(C)=O)Nc1nc(NCc2ccc(OC)cc2OC)nc2ccccc12
InChIInChI=1S/C26H34N4O3/c1-5-6-9-20(14-12-18(2)31)28-25-22-10-7-8-11-23(22)29-26(30-25)27-17-19-13-15-21(32-3)16-24(19)33-4/h7-8,10-11,13,15-16,20H,5-6,9,12,14,17H2,1-4H3,(H2,27,28,29,30)/t20-/m1/s1
InChIKeyPJQXBWKQHCKAAC-HXUWFJFHSA-N
MW450.58 g/mol
LogP5.60
Rot. Bonds13

About (5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]quinazolin-4-yl]amino]nonan-2-one

(5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]quinazolin-4-yl]amino]nonan-2-one (PubChem CID 157383740) has the molecular formula C26H34N4O3 and a molecular weight of 450.58 g/mol. Its IUPAC name is (5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]quinazolin-4-yl]amino]nonan-2-one.

Molecular Properties

Compound Name(5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]quinazolin-4-yl]amino]nonan-2-one
PubChem CID157383740
Molecular FormulaC26H34N4O3
Molecular Weight450.58 g/mol
Exact Mass450.26
IUPAC Name(5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]quinazolin-4-yl]amino]nonan-2-one
SMILESCCCC[C@H](CCC(C)=O)Nc1nc(NCc2ccc(OC)cc2OC)nc2ccccc12
InChIInChI=1S/C26H34N4O3/c1-5-6-9-20(14-12-18(2)31)28-25-22-10-7-8-11-23(22)29-26(30-25)27-17-19-13-15-21(32-3)16-24(19)33-4/h7-8,10-11,13,15-16,20H,5-6,9,12,14,17H2,1-4H3,(H2,27,28,29,30)/t20-/m1/s1
InChIKeyPJQXBWKQHCKAAC-HXUWFJFHSA-N
XLogP5.60
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]quinazolin-4-yl]amino]nonan-2-one with MolForge

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Launch Full Analysis

Related Compounds

N-[(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroquinazolin-4-yl]amino]hexyl]acetamide
CID 134305651
2-[[2-[(2,4-dimethoxyphenyl)methylamino]quinazolin-4-yl]amino]-2-methylhexan-1-ol
CID 175935294
4-N-[(2R)-1-aminohexan-2-yl]-2-N-[(2,4-dimethoxyphenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-diamine
CID 122598710
methyl 2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]hexanoate
CID 122585007
N-[2-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]hexyl]acetamide
CID 134364468
(5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-5-methylnonan-2-one
CID 158486047
(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]-6-methylpyrido[3,2-d]pyrimidin-4-yl]amino]pentan-1-ol
CID 122585039
(2R,3R)-3-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-1,1,1-trifluoroheptan-2-ol
CID 122585386
(2R)-2-[[6-chloro-2-[(2,4-dimethoxyphenyl)methylamino]-8-methylpyrido[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol
CID 122585284
2-chloro-N-[(2,4-dimethoxyphenyl)methyl]quinazolin-4-amine
CID 87481246
(5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-propan-2-ylpyrido[3,2-d]pyrimidin-4-yl]amino]-5-methylnonan-2-one
CID 162257149
tert-butyl 4-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-methyloctanoate
CID 163945113

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]quinazolin-4-yl]amino]nonan-2-one?
The IUPAC name of (5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]quinazolin-4-yl]amino]nonan-2-one (CID 157383740) is (5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]quinazolin-4-yl]amino]nonan-2-one.
What is the SMILES notation for (5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]quinazolin-4-yl]amino]nonan-2-one?
The canonical SMILES for (5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]quinazolin-4-yl]amino]nonan-2-one is CCCC[C@H](CCC(C)=O)Nc1nc(NCc2ccc(OC)cc2OC)nc2ccccc12.
What is the InChIKey of (5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]quinazolin-4-yl]amino]nonan-2-one?
The InChIKey is PJQXBWKQHCKAAC-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H34N4O3/c1-5-6-9-20(14-12-18(2)31)28-25-22-10-7-8-11-23(22)29-26(30-25)27-17-19-13-15-21(32-3)16-24(19)33-4/h7-8,10-11,13,15-16,20H,5-6,9,12,14,17H2,1-4H3,(H2,27,28,29,30)/t20-/m1/s1.
What are the key properties of (5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]quinazolin-4-yl]amino]nonan-2-one?
(5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]quinazolin-4-yl]amino]nonan-2-one has a molecular weight of 450.58 g/mol, XLogP of 5.60, 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]quinazolin-4-yl]amino]nonan-2-one is sourced from PubChem (CID 157383740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).