7-[4-[[(1R)-1-(3-bromophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]oxy-N-methoxy-N-methylheptanamide

C27H35BrN4O4 — CID 166536441

IUPAC7-[4-[[(1R)-1-(3-bromophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]oxy-N-methoxy-N-methylheptanamide
SMILESCOc1cc2c(N[C@H](C)c3cccc(Br)c3)nc(C)nc2cc1OCCCCCCC(=O)N(C)OC
InChIInChI=1S/C27H35BrN4O4/c1-18(20-11-10-12-21(28)15-20)29-27-22-16-24(34-4)25(17-23(22)30-19(2)31-27)36-14-9-7-6-8-13-26(33)32(3)35-5/h10-12,15-18H,6-9,13-14H2,1-5H3,(H,29,30,31)/t18-/m1/s1
InChIKeyQLNFGBNIFXMOJS-GOSISDBHSA-N
MW559.51 g/mol
LogP6.23
Rot. Bonds13

About 7-[4-[[(1R)-1-(3-bromophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]oxy-N-methoxy-N-methylheptanamide

7-[4-[[(1R)-1-(3-bromophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]oxy-N-methoxy-N-methylheptanamide (PubChem CID 166536441) has the molecular formula C27H35BrN4O4 and a molecular weight of 559.51 g/mol. Its IUPAC name is 7-[4-[[(1R)-1-(3-bromophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]oxy-N-methoxy-N-methylheptanamide.

Molecular Properties

Compound Name7-[4-[[(1R)-1-(3-bromophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]oxy-N-methoxy-N-methylheptanamide
PubChem CID166536441
Molecular FormulaC27H35BrN4O4
Molecular Weight559.51 g/mol
Exact Mass558.18
IUPAC Name7-[4-[[(1R)-1-(3-bromophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]oxy-N-methoxy-N-methylheptanamide
SMILESCOc1cc2c(N[C@H](C)c3cccc(Br)c3)nc(C)nc2cc1OCCCCCCC(=O)N(C)OC
InChIInChI=1S/C27H35BrN4O4/c1-18(20-11-10-12-21(28)15-20)29-27-22-16-24(34-4)25(17-23(22)30-19(2)31-27)36-14-9-7-6-8-13-26(33)32(3)35-5/h10-12,15-18H,6-9,13-14H2,1-5H3,(H,29,30,31)/t18-/m1/s1
InChIKeyQLNFGBNIFXMOJS-GOSISDBHSA-N
XLogP6.23
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.51
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[7-[4-[1-(3-bromophenyl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxyheptyl]-3,3-diphenylpropanamide
CID 171735456
3-[4-[(3-bromophenyl)methylamino]-6-methoxy-2-methylquinazolin-7-yl]oxy-N-methoxy-N-methylpropanamide
CID 171600533
6-[4-[1-(3-bromophenyl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxy-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]-N-methylhexanamide
CID 174175516
2-[4-[[(1R)-1-(3-bromophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]oxy-1-[4-(3-piperidin-1-ylpropyl)piperazin-1-yl]ethanone
CID 165134680
7-[4-[1-(3-bromophenyl)ethylamino]-6,7-dimethoxy-2-methylquinazolin-8-yl]heptanoic acid
CID 174175512
N-[1-(4-bromophenyl)ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine
CID 135336419
10-[4-[[(1R)-1-(3-bromophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]oxy-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]decanamide
CID 170679713
12-[4-[1-(3-bromophenyl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxy-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]dodecanamide
CID 174175470
16-[4-[1-(3-bromophenyl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxy-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]hexadecanamide
CID 174175474
N-[(1R)-1-(3-bromophenyl)ethyl]-6-[3-(dimethylamino)propoxy]-2-methylpyrido[3,4-d]pyrimidin-4-amine
CID 146197349
3-[3-[12-[4-[[(1R)-1-(3-bromophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]oxydodecyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione
CID 170679787
7-(9-aminonon-7-ynyl)-N-[(1R)-1-(3-bromophenyl)ethyl]-6-methoxy-2-methylquinazolin-4-amine
CID 165134820

Frequently Asked Questions

What is the IUPAC name of 7-[4-[[(1R)-1-(3-bromophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]oxy-N-methoxy-N-methylheptanamide?
The IUPAC name of 7-[4-[[(1R)-1-(3-bromophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]oxy-N-methoxy-N-methylheptanamide (CID 166536441) is 7-[4-[[(1R)-1-(3-bromophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]oxy-N-methoxy-N-methylheptanamide.
What is the SMILES notation for 7-[4-[[(1R)-1-(3-bromophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]oxy-N-methoxy-N-methylheptanamide?
The canonical SMILES for 7-[4-[[(1R)-1-(3-bromophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]oxy-N-methoxy-N-methylheptanamide is COc1cc2c(N[C@H](C)c3cccc(Br)c3)nc(C)nc2cc1OCCCCCCC(=O)N(C)OC.
What is the InChIKey of 7-[4-[[(1R)-1-(3-bromophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]oxy-N-methoxy-N-methylheptanamide?
The InChIKey is QLNFGBNIFXMOJS-GOSISDBHSA-N. The full InChI is InChI=1S/C27H35BrN4O4/c1-18(20-11-10-12-21(28)15-20)29-27-22-16-24(34-4)25(17-23(22)30-19(2)31-27)36-14-9-7-6-8-13-26(33)32(3)35-5/h10-12,15-18H,6-9,13-14H2,1-5H3,(H,29,30,31)/t18-/m1/s1.
What are the key properties of 7-[4-[[(1R)-1-(3-bromophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]oxy-N-methoxy-N-methylheptanamide?
7-[4-[[(1R)-1-(3-bromophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]oxy-N-methoxy-N-methylheptanamide has a molecular weight of 559.51 g/mol, XLogP of 6.23, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[[(1R)-1-(3-bromophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]oxy-N-methoxy-N-methylheptanamide is sourced from PubChem (CID 166536441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).