(2S,3R,4S,5S)-1-[4-(3-bromo-2-methylanilino)-6-methoxyquinazolin-7-yl]-5-methoxyhexane-1,2,3,4,6-pentol

C23H28BrN3O7 — CID 140867560

IUPAC(2S,3R,4S,5S)-1-[4-(3-bromo-2-methylanilino)-6-methoxyquinazolin-7-yl]-5-methoxyhexane-1,2,3,4,6-pentol
SMILESCOc1cc2c(Nc3cccc(Br)c3C)ncnc2cc1C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](CO)OC
InChIInChI=1S/C23H28BrN3O7/c1-11-14(24)5-4-6-15(11)27-23-12-8-17(33-2)13(7-16(12)25-10-26-23)19(29)21(31)22(32)20(30)18(9-28)34-3/h4-8,10,18-22,28-32H,9H2,1-3H3,(H,25,26,27)/t18-,19?,20+,21-,22-/m0/s1
InChIKeyBRARWURPPAXNLM-MUMORTDKSA-N
MW538.40 g/mol
LogP1.58
Rot. Bonds10

About (2S,3R,4S,5S)-1-[4-(3-bromo-2-methylanilino)-6-methoxyquinazolin-7-yl]-5-methoxyhexane-1,2,3,4,6-pentol

(2S,3R,4S,5S)-1-[4-(3-bromo-2-methylanilino)-6-methoxyquinazolin-7-yl]-5-methoxyhexane-1,2,3,4,6-pentol (PubChem CID 140867560) has the molecular formula C23H28BrN3O7 and a molecular weight of 538.40 g/mol. Its IUPAC name is (2S,3R,4S,5S)-1-[4-(3-bromo-2-methylanilino)-6-methoxyquinazolin-7-yl]-5-methoxyhexane-1,2,3,4,6-pentol.

Molecular Properties

Compound Name(2S,3R,4S,5S)-1-[4-(3-bromo-2-methylanilino)-6-methoxyquinazolin-7-yl]-5-methoxyhexane-1,2,3,4,6-pentol
PubChem CID140867560
Molecular FormulaC23H28BrN3O7
Molecular Weight538.40 g/mol
Exact Mass537.11
IUPAC Name(2S,3R,4S,5S)-1-[4-(3-bromo-2-methylanilino)-6-methoxyquinazolin-7-yl]-5-methoxyhexane-1,2,3,4,6-pentol
SMILESCOc1cc2c(Nc3cccc(Br)c3C)ncnc2cc1C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](CO)OC
InChIInChI=1S/C23H28BrN3O7/c1-11-14(24)5-4-6-15(11)27-23-12-8-17(33-2)13(7-16(12)25-10-26-23)19(29)21(31)22(32)20(30)18(9-28)34-3/h4-8,10,18-22,28-32H,9H2,1-3H3,(H,25,26,27)/t18-,19?,20+,21-,22-/m0/s1
InChIKeyBRARWURPPAXNLM-MUMORTDKSA-N
XLogP1.58
TPSA157.42 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.40
LogP ≤ 51.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (2S,3R,4S,5S)-1-[4-(3-bromo-2-methylanilino)-6-methoxyquinazolin-7-yl]-5-methoxyhexane-1,2,3,4,6-pentol with MolForge

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Launch Full Analysis

Related Compounds

(2S,3R,4S,5S)-1-[4-(3,4-dichloroanilino)-6-methoxyquinazolin-7-yl]-5-methoxyhexane-1,2,3,4,6-pentol
CID 140867606
(2R,3S,4R,5R)-6-[4-(2-bromoanilino)-6-methoxyquinazolin-7-yl]-5-fluorohexane-1,2,3,4,6-pentol
CID 140867570
(2S,3S,4S,5S)-2-[4-(4-bromo-2,3-dichloroanilino)-6-methoxyquinazolin-7-yl]oxy-5-methoxyhexane-1,3,4,6-tetrol
CID 141243530
6-bromo-4-(3-methoxy-2-methylanilino)quinazolin-7-ol
CID 137291069
(2R,3R,4R,5R)-2-fluoro-5-[4-(2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxyhexane-1,3,4,6-tetrol;hydrate
CID 141243565
2-bromo-3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenol;hydrochloride
CID 118112015
(2R,3R,4R,5R)-2-[4-(3-bromoanilino)-6-methoxyquinazolin-7-yl]oxy-5-fluorohexane-1,3,4,6-tetrol;hydrate
CID 141243550
2-[[7-(hydroxymethyl)-6-methoxyquinazolin-4-yl]amino]phenol
CID 23569361
N-(3-bromo-2-methylphenyl)-6-chloro-5-methoxypyrimidin-4-amine
CID 107636954
(2R,3R,4S)-6-[4-(4-bromo-3-chloroanilino)-6-methoxyquinazolin-7-yl]hexane-1,2,3,4,6-pentol
CID 143702309
6,7-dimethoxy-N-naphthalen-1-ylquinazolin-4-amine;hydrochloride
CID 18770834
N-(2,4-dibromophenyl)-6,7-dimethoxyquinazolin-4-amine
CID 22172651

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S)-1-[4-(3-bromo-2-methylanilino)-6-methoxyquinazolin-7-yl]-5-methoxyhexane-1,2,3,4,6-pentol?
The IUPAC name of (2S,3R,4S,5S)-1-[4-(3-bromo-2-methylanilino)-6-methoxyquinazolin-7-yl]-5-methoxyhexane-1,2,3,4,6-pentol (CID 140867560) is (2S,3R,4S,5S)-1-[4-(3-bromo-2-methylanilino)-6-methoxyquinazolin-7-yl]-5-methoxyhexane-1,2,3,4,6-pentol.
What is the SMILES notation for (2S,3R,4S,5S)-1-[4-(3-bromo-2-methylanilino)-6-methoxyquinazolin-7-yl]-5-methoxyhexane-1,2,3,4,6-pentol?
The canonical SMILES for (2S,3R,4S,5S)-1-[4-(3-bromo-2-methylanilino)-6-methoxyquinazolin-7-yl]-5-methoxyhexane-1,2,3,4,6-pentol is COc1cc2c(Nc3cccc(Br)c3C)ncnc2cc1C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](CO)OC.
What is the InChIKey of (2S,3R,4S,5S)-1-[4-(3-bromo-2-methylanilino)-6-methoxyquinazolin-7-yl]-5-methoxyhexane-1,2,3,4,6-pentol?
The InChIKey is BRARWURPPAXNLM-MUMORTDKSA-N. The full InChI is InChI=1S/C23H28BrN3O7/c1-11-14(24)5-4-6-15(11)27-23-12-8-17(33-2)13(7-16(12)25-10-26-23)19(29)21(31)22(32)20(30)18(9-28)34-3/h4-8,10,18-22,28-32H,9H2,1-3H3,(H,25,26,27)/t18-,19?,20+,21-,22-/m0/s1.
What are the key properties of (2S,3R,4S,5S)-1-[4-(3-bromo-2-methylanilino)-6-methoxyquinazolin-7-yl]-5-methoxyhexane-1,2,3,4,6-pentol?
(2S,3R,4S,5S)-1-[4-(3-bromo-2-methylanilino)-6-methoxyquinazolin-7-yl]-5-methoxyhexane-1,2,3,4,6-pentol has a molecular weight of 538.40 g/mol, XLogP of 1.58, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S)-1-[4-(3-bromo-2-methylanilino)-6-methoxyquinazolin-7-yl]-5-methoxyhexane-1,2,3,4,6-pentol is sourced from PubChem (CID 140867560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).