4-[5-[3-(N-[5-fluoro-4-(oxolan-3-yloxy)pyrimidin-2-yl]anilino)-5-methylphenyl]-1,3-thiazol-2-yl]-1,4-diazepan-2-one

C29H29FN6O3S — CID 67253394

IUPAC4-[5-[3-(N-[5-fluoro-4-(oxolan-3-yloxy)pyrimidin-2-yl]anilino)-5-methylphenyl]-1,3-thiazol-2-yl]-1,4-diazepan-2-one
SMILESCc1cc(-c2cnc(N3CCCNC(=O)C3)s2)cc(N(c2ccccc2)c2ncc(F)c(OC3CCOC3)n2)c1
InChIInChI=1S/C29H29FN6O3S/c1-19-12-20(25-16-33-29(40-25)35-10-5-9-31-26(37)17-35)14-22(13-19)36(21-6-3-2-4-7-21)28-32-15-24(30)27(34-28)39-23-8-11-38-18-23/h2-4,6-7,12-16,23H,5,8-11,17-18H2,1H3,(H,31,37)
InChIKeyFCHWJVRGKMIRFY-UHFFFAOYSA-N
MW560.66 g/mol
LogP5.01
Rot. Bonds7

About 4-[5-[3-(N-[5-fluoro-4-(oxolan-3-yloxy)pyrimidin-2-yl]anilino)-5-methylphenyl]-1,3-thiazol-2-yl]-1,4-diazepan-2-one

4-[5-[3-(N-[5-fluoro-4-(oxolan-3-yloxy)pyrimidin-2-yl]anilino)-5-methylphenyl]-1,3-thiazol-2-yl]-1,4-diazepan-2-one (PubChem CID 67253394) has the molecular formula C29H29FN6O3S and a molecular weight of 560.66 g/mol. Its IUPAC name is 4-[5-[3-(N-[5-fluoro-4-(oxolan-3-yloxy)pyrimidin-2-yl]anilino)-5-methylphenyl]-1,3-thiazol-2-yl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[5-[3-(N-[5-fluoro-4-(oxolan-3-yloxy)pyrimidin-2-yl]anilino)-5-methylphenyl]-1,3-thiazol-2-yl]-1,4-diazepan-2-one
PubChem CID67253394
Molecular FormulaC29H29FN6O3S
Molecular Weight560.66 g/mol
Exact Mass560.20
IUPAC Name4-[5-[3-(N-[5-fluoro-4-(oxolan-3-yloxy)pyrimidin-2-yl]anilino)-5-methylphenyl]-1,3-thiazol-2-yl]-1,4-diazepan-2-one
SMILESCc1cc(-c2cnc(N3CCCNC(=O)C3)s2)cc(N(c2ccccc2)c2ncc(F)c(OC3CCOC3)n2)c1
InChIInChI=1S/C29H29FN6O3S/c1-19-12-20(25-16-33-29(40-25)35-10-5-9-31-26(37)17-35)14-22(13-19)36(21-6-3-2-4-7-21)28-32-15-24(30)27(34-28)39-23-8-11-38-18-23/h2-4,6-7,12-16,23H,5,8-11,17-18H2,1H3,(H,31,37)
InChIKeyFCHWJVRGKMIRFY-UHFFFAOYSA-N
XLogP5.01
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.66
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[5-[3-(N-[5-fluoro-4-(oxolan-3-yloxy)pyrimidin-2-yl]anilino)-5-methylphenyl]-1,3-thiazol-2-yl]-1,4-diazepan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-(N-[5-fluoro-4-(oxolan-3-yloxy)pyrimidin-2-yl]anilino)-5-methylphenyl]-1,3-thiazol-2-yl]-1,4-diazepan-2-one?
The IUPAC name of 4-[5-[3-(N-[5-fluoro-4-(oxolan-3-yloxy)pyrimidin-2-yl]anilino)-5-methylphenyl]-1,3-thiazol-2-yl]-1,4-diazepan-2-one (CID 67253394) is 4-[5-[3-(N-[5-fluoro-4-(oxolan-3-yloxy)pyrimidin-2-yl]anilino)-5-methylphenyl]-1,3-thiazol-2-yl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[5-[3-(N-[5-fluoro-4-(oxolan-3-yloxy)pyrimidin-2-yl]anilino)-5-methylphenyl]-1,3-thiazol-2-yl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[5-[3-(N-[5-fluoro-4-(oxolan-3-yloxy)pyrimidin-2-yl]anilino)-5-methylphenyl]-1,3-thiazol-2-yl]-1,4-diazepan-2-one is Cc1cc(-c2cnc(N3CCCNC(=O)C3)s2)cc(N(c2ccccc2)c2ncc(F)c(OC3CCOC3)n2)c1.
What is the InChIKey of 4-[5-[3-(N-[5-fluoro-4-(oxolan-3-yloxy)pyrimidin-2-yl]anilino)-5-methylphenyl]-1,3-thiazol-2-yl]-1,4-diazepan-2-one?
The InChIKey is FCHWJVRGKMIRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6O3S/c1-19-12-20(25-16-33-29(40-25)35-10-5-9-31-26(37)17-35)14-22(13-19)36(21-6-3-2-4-7-21)28-32-15-24(30)27(34-28)39-23-8-11-38-18-23/h2-4,6-7,12-16,23H,5,8-11,17-18H2,1H3,(H,31,37).
What are the key properties of 4-[5-[3-(N-[5-fluoro-4-(oxolan-3-yloxy)pyrimidin-2-yl]anilino)-5-methylphenyl]-1,3-thiazol-2-yl]-1,4-diazepan-2-one?
4-[5-[3-(N-[5-fluoro-4-(oxolan-3-yloxy)pyrimidin-2-yl]anilino)-5-methylphenyl]-1,3-thiazol-2-yl]-1,4-diazepan-2-one has a molecular weight of 560.66 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-(N-[5-fluoro-4-(oxolan-3-yloxy)pyrimidin-2-yl]anilino)-5-methylphenyl]-1,3-thiazol-2-yl]-1,4-diazepan-2-one is sourced from PubChem (CID 67253394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).