N-[2-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-4-fluorophenyl]-5-methyl-7-[(methyl-oxo-pyridin-2-yl-λ6-sulfanylidene)amino]quinazolin-4-amine

C27H26FN5O4S — CID 129116537

IUPACN-[2-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-4-fluorophenyl]-5-methyl-7-[(methyl-oxo-pyridin-2-yl-λ6-sulfanylidene)amino]quinazolin-4-amine
SMILESCc1cc(N=S(C)(=O)c2ccccn2)cc2ncnc(Nc3ccc(F)cc3OC3COC4CCOC43)c12
InChIInChI=1S/C27H26FN5O4S/c1-16-11-18(33-38(2,34)24-5-3-4-9-29-24)13-20-25(16)27(31-15-30-20)32-19-7-6-17(28)12-22(19)37-23-14-36-21-8-10-35-26(21)23/h3-7,9,11-13,15,21,23,26H,8,10,14H2,1-2H3,(H,30,31,32)
InChIKeyGCZXAVLGQLMLPR-UHFFFAOYSA-N
MW535.60 g/mol
LogP4.94
Rot. Bonds6

About N-[2-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-4-fluorophenyl]-5-methyl-7-[(methyl-oxo-pyridin-2-yl-λ6-sulfanylidene)amino]quinazolin-4-amine

N-[2-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-4-fluorophenyl]-5-methyl-7-[(methyl-oxo-pyridin-2-yl-λ6-sulfanylidene)amino]quinazolin-4-amine (PubChem CID 129116537) has the molecular formula C27H26FN5O4S and a molecular weight of 535.60 g/mol. Its IUPAC name is N-[2-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-4-fluorophenyl]-5-methyl-7-[(methyl-oxo-pyridin-2-yl-λ6-sulfanylidene)amino]quinazolin-4-amine.

Molecular Properties

Compound NameN-[2-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-4-fluorophenyl]-5-methyl-7-[(methyl-oxo-pyridin-2-yl-λ6-sulfanylidene)amino]quinazolin-4-amine
PubChem CID129116537
Molecular FormulaC27H26FN5O4S
Molecular Weight535.60 g/mol
Exact Mass535.17
IUPAC NameN-[2-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-4-fluorophenyl]-5-methyl-7-[(methyl-oxo-pyridin-2-yl-λ6-sulfanylidene)amino]quinazolin-4-amine
SMILESCc1cc(N=S(C)(=O)c2ccccn2)cc2ncnc(Nc3ccc(F)cc3OC3COC4CCOC43)c12
InChIInChI=1S/C27H26FN5O4S/c1-16-11-18(33-38(2,34)24-5-3-4-9-29-24)13-20-25(16)27(31-15-30-20)32-19-7-6-17(28)12-22(19)37-23-14-36-21-8-10-35-26(21)23/h3-7,9,11-13,15,21,23,26H,8,10,14H2,1-2H3,(H,30,31,32)
InChIKeyGCZXAVLGQLMLPR-UHFFFAOYSA-N
XLogP4.94
TPSA107.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.60
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[2-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-4-fluorophenyl]-5-methyl-7-[(methyl-oxo-pyridin-2-yl-λ6-sulfanylidene)amino]quinazolin-4-amine with MolForge

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Launch Full Analysis

Related Compounds

N-[2-[[(3aR,6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-7-[(3-methoxythietan-1-ylidene)amino]-5-methylquinazolin-4-amine
CID 129116590
(3S,3aR,6R,6aS)-6-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-carbonitrile
CID 90140568
N-[2-[[(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-5-chloro-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine
CID 75201808
N-(2-cyclopropyloxy-4-fluorophenyl)-7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-amine
CID 90140563
N-[2-[[(3R,3aR,6R)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-5-chloro-7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]quinazolin-4-amine
CID 129116228
(3S,4S)-4-[5-fluoro-2-[[7-[[(4-hydroxycyclohexyl)-methyl-oxo-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]phenoxy]oxolan-3-ol
CID 129256762
[4-[[2-[[(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]methyl]-5-methylquinazolin-7-yl]imino-cyclopropyl-methyl-oxo-λ6-sulfane
CID 146696476
7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[4-fluoro-2-[[(3R,6S)-6-methoxy-3,6-dihydro-2H-pyran-3-yl]oxy]phenyl]-5-methylquinazolin-4-amine
CID 118145753
4-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]cyclohexan-1-ol
CID 90140625
(3S,4S)-4-[5-fluoro-2-[[5-methyl-7-[(methyl-oxo-propan-2-yl-λ6-sulfanylidene)amino]quinazolin-4-yl]amino]phenoxy]oxolan-3-ol
CID 129256753
7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-(4-fluoro-2-methoxyphenyl)-5-methylquinazolin-4-amine
CID 129262382
N-[2-[[(3R,3aR,6S,6aS)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-fluorophenyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine
CID 90140570

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-4-fluorophenyl]-5-methyl-7-[(methyl-oxo-pyridin-2-yl-λ6-sulfanylidene)amino]quinazolin-4-amine?
The IUPAC name of N-[2-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-4-fluorophenyl]-5-methyl-7-[(methyl-oxo-pyridin-2-yl-λ6-sulfanylidene)amino]quinazolin-4-amine (CID 129116537) is N-[2-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-4-fluorophenyl]-5-methyl-7-[(methyl-oxo-pyridin-2-yl-λ6-sulfanylidene)amino]quinazolin-4-amine.
What is the SMILES notation for N-[2-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-4-fluorophenyl]-5-methyl-7-[(methyl-oxo-pyridin-2-yl-λ6-sulfanylidene)amino]quinazolin-4-amine?
The canonical SMILES for N-[2-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-4-fluorophenyl]-5-methyl-7-[(methyl-oxo-pyridin-2-yl-λ6-sulfanylidene)amino]quinazolin-4-amine is Cc1cc(N=S(C)(=O)c2ccccn2)cc2ncnc(Nc3ccc(F)cc3OC3COC4CCOC43)c12.
What is the InChIKey of N-[2-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-4-fluorophenyl]-5-methyl-7-[(methyl-oxo-pyridin-2-yl-λ6-sulfanylidene)amino]quinazolin-4-amine?
The InChIKey is GCZXAVLGQLMLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O4S/c1-16-11-18(33-38(2,34)24-5-3-4-9-29-24)13-20-25(16)27(31-15-30-20)32-19-7-6-17(28)12-22(19)37-23-14-36-21-8-10-35-26(21)23/h3-7,9,11-13,15,21,23,26H,8,10,14H2,1-2H3,(H,30,31,32).
What are the key properties of N-[2-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-4-fluorophenyl]-5-methyl-7-[(methyl-oxo-pyridin-2-yl-λ6-sulfanylidene)amino]quinazolin-4-amine?
N-[2-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-4-fluorophenyl]-5-methyl-7-[(methyl-oxo-pyridin-2-yl-λ6-sulfanylidene)amino]quinazolin-4-amine has a molecular weight of 535.60 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-4-fluorophenyl]-5-methyl-7-[(methyl-oxo-pyridin-2-yl-λ6-sulfanylidene)amino]quinazolin-4-amine is sourced from PubChem (CID 129116537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).