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

C23H24ClFN4O4S — CID 129256668

IUPAC5-chloro-N-[4-fluoro-2-[(3S,4R)-4-methoxyoxolan-3-yl]oxyphenyl]-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine
SMILESCO[C@@H]1COC[C@@H]1Oc1cc(F)ccc1Nc1ncnc2cc(N=S3(=O)CCCC3)cc(Cl)c12
InChIInChI=1S/C23H24ClFN4O4S/c1-31-20-11-32-12-21(20)33-19-8-14(25)4-5-17(19)28-23-22-16(24)9-15(10-18(22)26-13-27-23)29-34(30)6-2-3-7-34/h4-5,8-10,13,20-21H,2-3,6-7,11-12H2,1H3,(H,26,27,28)/t20-,21+/m1/s1
InChIKeyQCKSDSPCHDSAHA-RTWAWAEBSA-N
MW506.99 g/mol
LogP4.85
Rot. Bonds6

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

5-chloro-N-[4-fluoro-2-[(3S,4R)-4-methoxyoxolan-3-yl]oxyphenyl]-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine (PubChem CID 129256668) has the molecular formula C23H24ClFN4O4S and a molecular weight of 506.99 g/mol. Its IUPAC name is 5-chloro-N-[4-fluoro-2-[(3S,4R)-4-methoxyoxolan-3-yl]oxyphenyl]-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine.

Molecular Properties

Compound Name5-chloro-N-[4-fluoro-2-[(3S,4R)-4-methoxyoxolan-3-yl]oxyphenyl]-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine
PubChem CID129256668
Molecular FormulaC23H24ClFN4O4S
Molecular Weight506.99 g/mol
Exact Mass506.12
IUPAC Name5-chloro-N-[4-fluoro-2-[(3S,4R)-4-methoxyoxolan-3-yl]oxyphenyl]-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine
SMILESCO[C@@H]1COC[C@@H]1Oc1cc(F)ccc1Nc1ncnc2cc(N=S3(=O)CCCC3)cc(Cl)c12
InChIInChI=1S/C23H24ClFN4O4S/c1-31-20-11-32-12-21(20)33-19-8-14(25)4-5-17(19)28-23-22-16(24)9-15(10-18(22)26-13-27-23)29-34(30)6-2-3-7-34/h4-5,8-10,13,20-21H,2-3,6-7,11-12H2,1H3,(H,26,27,28)/t20-,21+/m1/s1
InChIKeyQCKSDSPCHDSAHA-RTWAWAEBSA-N
XLogP4.85
TPSA94.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.99
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-fluoro-2-[(3S,4R)-4-methoxyoxolan-3-yl]oxyphenyl]-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine?
The IUPAC name of 5-chloro-N-[4-fluoro-2-[(3S,4R)-4-methoxyoxolan-3-yl]oxyphenyl]-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine (CID 129256668) is 5-chloro-N-[4-fluoro-2-[(3S,4R)-4-methoxyoxolan-3-yl]oxyphenyl]-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine.
What is the SMILES notation for 5-chloro-N-[4-fluoro-2-[(3S,4R)-4-methoxyoxolan-3-yl]oxyphenyl]-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine?
The canonical SMILES for 5-chloro-N-[4-fluoro-2-[(3S,4R)-4-methoxyoxolan-3-yl]oxyphenyl]-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine is CO[C@@H]1COC[C@@H]1Oc1cc(F)ccc1Nc1ncnc2cc(N=S3(=O)CCCC3)cc(Cl)c12.
What is the InChIKey of 5-chloro-N-[4-fluoro-2-[(3S,4R)-4-methoxyoxolan-3-yl]oxyphenyl]-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine?
The InChIKey is QCKSDSPCHDSAHA-RTWAWAEBSA-N. The full InChI is InChI=1S/C23H24ClFN4O4S/c1-31-20-11-32-12-21(20)33-19-8-14(25)4-5-17(19)28-23-22-16(24)9-15(10-18(22)26-13-27-23)29-34(30)6-2-3-7-34/h4-5,8-10,13,20-21H,2-3,6-7,11-12H2,1H3,(H,26,27,28)/t20-,21+/m1/s1.
What are the key properties of 5-chloro-N-[4-fluoro-2-[(3S,4R)-4-methoxyoxolan-3-yl]oxyphenyl]-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine?
5-chloro-N-[4-fluoro-2-[(3S,4R)-4-methoxyoxolan-3-yl]oxyphenyl]-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine has a molecular weight of 506.99 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-fluoro-2-[(3S,4R)-4-methoxyoxolan-3-yl]oxyphenyl]-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine is sourced from PubChem (CID 129256668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).