N-[4-fluoro-2-[(3S,4R)-4-(2-fluoroethoxy)oxolan-3-yl]oxyphenyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine

C25H28F2N4O4S — CID 118145809

IUPACN-[4-fluoro-2-[(3S,4R)-4-(2-fluoroethoxy)oxolan-3-yl]oxyphenyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine
SMILESCc1cc(N=S2(=O)CCCC2)cc2ncnc(Nc3ccc(F)cc3O[C@H]3COC[C@H]3OCCF)c12
InChIInChI=1S/C25H28F2N4O4S/c1-16-10-18(31-36(32)8-2-3-9-36)12-20-24(16)25(29-15-28-20)30-19-5-4-17(27)11-21(19)35-23-14-33-13-22(23)34-7-6-26/h4-5,10-12,15,22-23H,2-3,6-9,13-14H2,1H3,(H,28,29,30)/t22-,23+/m1/s1
InChIKeyYCHQXPNHRHYUIG-PKTZIBPZSA-N
MW518.59 g/mol
LogP4.85
Rot. Bonds8

About N-[4-fluoro-2-[(3S,4R)-4-(2-fluoroethoxy)oxolan-3-yl]oxyphenyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine

N-[4-fluoro-2-[(3S,4R)-4-(2-fluoroethoxy)oxolan-3-yl]oxyphenyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine (PubChem CID 118145809) has the molecular formula C25H28F2N4O4S and a molecular weight of 518.59 g/mol. Its IUPAC name is N-[4-fluoro-2-[(3S,4R)-4-(2-fluoroethoxy)oxolan-3-yl]oxyphenyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine.

Molecular Properties

Compound NameN-[4-fluoro-2-[(3S,4R)-4-(2-fluoroethoxy)oxolan-3-yl]oxyphenyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine
PubChem CID118145809
Molecular FormulaC25H28F2N4O4S
Molecular Weight518.59 g/mol
Exact Mass518.18
IUPAC NameN-[4-fluoro-2-[(3S,4R)-4-(2-fluoroethoxy)oxolan-3-yl]oxyphenyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine
SMILESCc1cc(N=S2(=O)CCCC2)cc2ncnc(Nc3ccc(F)cc3O[C@H]3COC[C@H]3OCCF)c12
InChIInChI=1S/C25H28F2N4O4S/c1-16-10-18(31-36(32)8-2-3-9-36)12-20-24(16)25(29-15-28-20)30-19-5-4-17(27)11-21(19)35-23-14-33-13-22(23)34-7-6-26/h4-5,10-12,15,22-23H,2-3,6-9,13-14H2,1H3,(H,28,29,30)/t22-,23+/m1/s1
InChIKeyYCHQXPNHRHYUIG-PKTZIBPZSA-N
XLogP4.85
TPSA94.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.59
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[4-fluoro-2-[(3S,4R)-4-(2-fluoroethoxy)oxolan-3-yl]oxyphenyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-2-[(3S,4R)-4-(2-fluoroethoxy)oxolan-3-yl]oxyphenyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine?
The IUPAC name of N-[4-fluoro-2-[(3S,4R)-4-(2-fluoroethoxy)oxolan-3-yl]oxyphenyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine (CID 118145809) is N-[4-fluoro-2-[(3S,4R)-4-(2-fluoroethoxy)oxolan-3-yl]oxyphenyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine.
What is the SMILES notation for N-[4-fluoro-2-[(3S,4R)-4-(2-fluoroethoxy)oxolan-3-yl]oxyphenyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine?
The canonical SMILES for N-[4-fluoro-2-[(3S,4R)-4-(2-fluoroethoxy)oxolan-3-yl]oxyphenyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine is Cc1cc(N=S2(=O)CCCC2)cc2ncnc(Nc3ccc(F)cc3O[C@H]3COC[C@H]3OCCF)c12.
What is the InChIKey of N-[4-fluoro-2-[(3S,4R)-4-(2-fluoroethoxy)oxolan-3-yl]oxyphenyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine?
The InChIKey is YCHQXPNHRHYUIG-PKTZIBPZSA-N. The full InChI is InChI=1S/C25H28F2N4O4S/c1-16-10-18(31-36(32)8-2-3-9-36)12-20-24(16)25(29-15-28-20)30-19-5-4-17(27)11-21(19)35-23-14-33-13-22(23)34-7-6-26/h4-5,10-12,15,22-23H,2-3,6-9,13-14H2,1H3,(H,28,29,30)/t22-,23+/m1/s1.
What are the key properties of N-[4-fluoro-2-[(3S,4R)-4-(2-fluoroethoxy)oxolan-3-yl]oxyphenyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine?
N-[4-fluoro-2-[(3S,4R)-4-(2-fluoroethoxy)oxolan-3-yl]oxyphenyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine has a molecular weight of 518.59 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-2-[(3S,4R)-4-(2-fluoroethoxy)oxolan-3-yl]oxyphenyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine is sourced from PubChem (CID 118145809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).