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

C23H25FN6O3S — CID 71075371

IUPAC4-[5-[3-[[5-fluoro-4-(oxolan-3-yloxy)pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]-1,4-diazepan-2-one
SMILESCc1cc(Nc2ncc(F)c(OC3CCOC3)n2)cc(-c2cnc(N3CCCNC(=O)C3)s2)c1
InChIInChI=1S/C23H25FN6O3S/c1-14-7-15(19-11-27-23(34-19)30-5-2-4-25-20(31)12-30)9-16(8-14)28-22-26-10-18(24)21(29-22)33-17-3-6-32-13-17/h7-11,17H,2-6,12-13H2,1H3,(H,25,31)(H,26,28,29)
InChIKeyXRJKKAZGTJCTRL-UHFFFAOYSA-N
MW484.56 g/mol
LogP3.29
Rot. Bonds6

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

4-[5-[3-[[5-fluoro-4-(oxolan-3-yloxy)pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]-1,4-diazepan-2-one (PubChem CID 71075371) has the molecular formula C23H25FN6O3S and a molecular weight of 484.56 g/mol. Its IUPAC name is 4-[5-[3-[[5-fluoro-4-(oxolan-3-yloxy)pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[5-[3-[[5-fluoro-4-(oxolan-3-yloxy)pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]-1,4-diazepan-2-one
PubChem CID71075371
Molecular FormulaC23H25FN6O3S
Molecular Weight484.56 g/mol
Exact Mass484.17
IUPAC Name4-[5-[3-[[5-fluoro-4-(oxolan-3-yloxy)pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]-1,4-diazepan-2-one
SMILESCc1cc(Nc2ncc(F)c(OC3CCOC3)n2)cc(-c2cnc(N3CCCNC(=O)C3)s2)c1
InChIInChI=1S/C23H25FN6O3S/c1-14-7-15(19-11-27-23(34-19)30-5-2-4-25-20(31)12-30)9-16(8-14)28-22-26-10-18(24)21(29-22)33-17-3-6-32-13-17/h7-11,17H,2-6,12-13H2,1H3,(H,25,31)(H,26,28,29)
InChIKeyXRJKKAZGTJCTRL-UHFFFAOYSA-N
XLogP3.29
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-[[5-fluoro-4-(oxolan-3-yloxy)pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]-1,4-diazepan-2-one?
The IUPAC name of 4-[5-[3-[[5-fluoro-4-(oxolan-3-yloxy)pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]-1,4-diazepan-2-one (CID 71075371) is 4-[5-[3-[[5-fluoro-4-(oxolan-3-yloxy)pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[5-[3-[[5-fluoro-4-(oxolan-3-yloxy)pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[5-[3-[[5-fluoro-4-(oxolan-3-yloxy)pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]-1,4-diazepan-2-one is Cc1cc(Nc2ncc(F)c(OC3CCOC3)n2)cc(-c2cnc(N3CCCNC(=O)C3)s2)c1.
What is the InChIKey of 4-[5-[3-[[5-fluoro-4-(oxolan-3-yloxy)pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]-1,4-diazepan-2-one?
The InChIKey is XRJKKAZGTJCTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O3S/c1-14-7-15(19-11-27-23(34-19)30-5-2-4-25-20(31)12-30)9-16(8-14)28-22-26-10-18(24)21(29-22)33-17-3-6-32-13-17/h7-11,17H,2-6,12-13H2,1H3,(H,25,31)(H,26,28,29).
What are the key properties of 4-[5-[3-[[5-fluoro-4-(oxolan-3-yloxy)pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]-1,4-diazepan-2-one?
4-[5-[3-[[5-fluoro-4-(oxolan-3-yloxy)pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]-1,4-diazepan-2-one has a molecular weight of 484.56 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-[[5-fluoro-4-(oxolan-3-yloxy)pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]-1,4-diazepan-2-one is sourced from PubChem (CID 71075371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).