N-[4-[[(3S,3aR,6S,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3-chlorophenyl]-6,7-dimethoxyquinazolin-4-amine

C29H28ClN3O6 — CID 126646672

IUPACN-[4-[[(3S,3aR,6S,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3-chlorophenyl]-6,7-dimethoxyquinazolin-4-amine
SMILESCOc1cc2ncnc(Nc3ccc(O[C@H]4CO[C@H]5[C@@H]4OC[C@@H]5OCc4ccccc4)c(Cl)c3)c2cc1OC
InChIInChI=1S/C29H28ClN3O6/c1-34-23-11-19-21(12-24(23)35-2)31-16-32-29(19)33-18-8-9-22(20(30)10-18)39-26-15-38-27-25(14-37-28(26)27)36-13-17-6-4-3-5-7-17/h3-12,16,25-28H,13-15H2,1-2H3,(H,31,32,33)/t25-,26-,27+,28+/m0/s1
InChIKeySKOYFMPOAZTLSK-YVHASNINSA-N
MW550.01 g/mol
LogP5.17
Rot. Bonds9

About N-[4-[[(3S,3aR,6S,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3-chlorophenyl]-6,7-dimethoxyquinazolin-4-amine

N-[4-[[(3S,3aR,6S,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3-chlorophenyl]-6,7-dimethoxyquinazolin-4-amine (PubChem CID 126646672) has the molecular formula C29H28ClN3O6 and a molecular weight of 550.01 g/mol. Its IUPAC name is N-[4-[[(3S,3aR,6S,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3-chlorophenyl]-6,7-dimethoxyquinazolin-4-amine.

Molecular Properties

Compound NameN-[4-[[(3S,3aR,6S,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3-chlorophenyl]-6,7-dimethoxyquinazolin-4-amine
PubChem CID126646672
Molecular FormulaC29H28ClN3O6
Molecular Weight550.01 g/mol
Exact Mass549.17
IUPAC NameN-[4-[[(3S,3aR,6S,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3-chlorophenyl]-6,7-dimethoxyquinazolin-4-amine
SMILESCOc1cc2ncnc(Nc3ccc(O[C@H]4CO[C@H]5[C@@H]4OC[C@@H]5OCc4ccccc4)c(Cl)c3)c2cc1OC
InChIInChI=1S/C29H28ClN3O6/c1-34-23-11-19-21(12-24(23)35-2)31-16-32-29(19)33-18-8-9-22(20(30)10-18)39-26-15-38-27-25(14-37-28(26)27)36-13-17-6-4-3-5-7-17/h3-12,16,25-28H,13-15H2,1-2H3,(H,31,32,33)/t25-,26-,27+,28+/m0/s1
InChIKeySKOYFMPOAZTLSK-YVHASNINSA-N
XLogP5.17
TPSA93.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.01
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[4-[[(3S,3aR,6S,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3-chlorophenyl]-6,7-dimethoxyquinazolin-4-amine with MolForge

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Launch Full Analysis

Related Compounds

(3S,3aR,6aR)-6-[2-chloro-4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 126652403
7-[[(3S,3aS,6R,6aS)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-N-(4-bromo-3-chlorophenyl)-6-methoxyquinazolin-4-amine
CID 66838506
7-[[(3R,6R)-3-amino-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-N-(4-bromo-3-chlorophenyl)-6-methoxyquinazolin-4-amine
CID 71085597
7-[[(3S,3aR,6S,6aS)-6-ethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methoxy]-N-(3,4-dichlorophenyl)-6-methoxyquinazolin-4-amine
CID 66838511
7-[[(3aS,6aR)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-(3-chlorophenyl)-6-methoxyquinazolin-4-amine
CID 58617026
6,7-dimethoxy-N-[4-phenylmethoxy-3-(trifluoromethyl)phenyl]quinazolin-4-amine;hydrochloride
CID 44523346
7-[[(3R,3aS,5R,6S,6aR)-5,6-dimethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-(4-bromo-3-chlorophenyl)-6-methoxyquinazolin-4-amine
CID 66838711
6,7-dimethoxy-N-(4-phenylmethoxyphenyl)quinazolin-4-amine;hydrochloride
CID 67698355
N-(4-bromo-3-chlorophenyl)-7-[[(1S,6R,8R,9S)-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl]oxy]-6-methoxyquinazolin-4-amine
CID 10053645
7-[[(3aS,6aR)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-[4-(4-chlorophenoxy)-3,5-difluorophenyl]-6-methoxyquinazolin-4-amine
CID 58617041
[2-chloro-4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-phenylmethanone
CID 18967638
N-(4-benzylphenyl)-6,7-dimethoxyquinazolin-4-amine;methanamine
CID 145172254

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(3S,3aR,6S,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3-chlorophenyl]-6,7-dimethoxyquinazolin-4-amine?
The IUPAC name of N-[4-[[(3S,3aR,6S,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3-chlorophenyl]-6,7-dimethoxyquinazolin-4-amine (CID 126646672) is N-[4-[[(3S,3aR,6S,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3-chlorophenyl]-6,7-dimethoxyquinazolin-4-amine.
What is the SMILES notation for N-[4-[[(3S,3aR,6S,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3-chlorophenyl]-6,7-dimethoxyquinazolin-4-amine?
The canonical SMILES for N-[4-[[(3S,3aR,6S,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3-chlorophenyl]-6,7-dimethoxyquinazolin-4-amine is COc1cc2ncnc(Nc3ccc(O[C@H]4CO[C@H]5[C@@H]4OC[C@@H]5OCc4ccccc4)c(Cl)c3)c2cc1OC.
What is the InChIKey of N-[4-[[(3S,3aR,6S,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3-chlorophenyl]-6,7-dimethoxyquinazolin-4-amine?
The InChIKey is SKOYFMPOAZTLSK-YVHASNINSA-N. The full InChI is InChI=1S/C29H28ClN3O6/c1-34-23-11-19-21(12-24(23)35-2)31-16-32-29(19)33-18-8-9-22(20(30)10-18)39-26-15-38-27-25(14-37-28(26)27)36-13-17-6-4-3-5-7-17/h3-12,16,25-28H,13-15H2,1-2H3,(H,31,32,33)/t25-,26-,27+,28+/m0/s1.
What are the key properties of N-[4-[[(3S,3aR,6S,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3-chlorophenyl]-6,7-dimethoxyquinazolin-4-amine?
N-[4-[[(3S,3aR,6S,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3-chlorophenyl]-6,7-dimethoxyquinazolin-4-amine has a molecular weight of 550.01 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(3S,3aR,6S,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3-chlorophenyl]-6,7-dimethoxyquinazolin-4-amine is sourced from PubChem (CID 126646672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).