[4-(4-fluorophenyl)-1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-(4-methylphenyl)methanone

C30H35FN4O3S — CID 58117549

IUPAC[4-(4-fluorophenyl)-1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)C2(c3ccc(F)cc3)CCN(c3nc4c(c(N[C@@H](CO)C(C)C)n3)S(=O)CC4)CC2)cc1
InChIInChI=1S/C30H35FN4O3S/c1-19(2)25(18-36)32-28-26-24(12-17-39(26)38)33-29(34-28)35-15-13-30(14-16-35,22-8-10-23(31)11-9-22)27(37)21-6-4-20(3)5-7-21/h4-11,19,25,36H,12-18H2,1-3H3,(H,32,33,34)/t25-,39?/m0/s1
InChIKeyVFCWHMCMSBKZQO-RICUCXMXSA-N
MW550.70 g/mol
LogP4.44
Rot. Bonds8

About [4-(4-fluorophenyl)-1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-(4-methylphenyl)methanone

[4-(4-fluorophenyl)-1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-(4-methylphenyl)methanone (PubChem CID 58117549) has the molecular formula C30H35FN4O3S and a molecular weight of 550.70 g/mol. Its IUPAC name is [4-(4-fluorophenyl)-1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[4-(4-fluorophenyl)-1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-(4-methylphenyl)methanone
PubChem CID58117549
Molecular FormulaC30H35FN4O3S
Molecular Weight550.70 g/mol
Exact Mass550.24
IUPAC Name[4-(4-fluorophenyl)-1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)C2(c3ccc(F)cc3)CCN(c3nc4c(c(N[C@@H](CO)C(C)C)n3)S(=O)CC4)CC2)cc1
InChIInChI=1S/C30H35FN4O3S/c1-19(2)25(18-36)32-28-26-24(12-17-39(26)38)33-29(34-28)35-15-13-30(14-16-35,22-8-10-23(31)11-9-22)27(37)21-6-4-20(3)5-7-21/h4-11,19,25,36H,12-18H2,1-3H3,(H,32,33,34)/t25-,39?/m0/s1
InChIKeyVFCWHMCMSBKZQO-RICUCXMXSA-N
XLogP4.44
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.70
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [4-(4-fluorophenyl)-1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-(4-methylphenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)-1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-(4-methylphenyl)methanone?
The IUPAC name of [4-(4-fluorophenyl)-1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-(4-methylphenyl)methanone (CID 58117549) is [4-(4-fluorophenyl)-1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [4-(4-fluorophenyl)-1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [4-(4-fluorophenyl)-1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)C2(c3ccc(F)cc3)CCN(c3nc4c(c(N[C@@H](CO)C(C)C)n3)S(=O)CC4)CC2)cc1.
What is the InChIKey of [4-(4-fluorophenyl)-1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-(4-methylphenyl)methanone?
The InChIKey is VFCWHMCMSBKZQO-RICUCXMXSA-N. The full InChI is InChI=1S/C30H35FN4O3S/c1-19(2)25(18-36)32-28-26-24(12-17-39(26)38)33-29(34-28)35-15-13-30(14-16-35,22-8-10-23(31)11-9-22)27(37)21-6-4-20(3)5-7-21/h4-11,19,25,36H,12-18H2,1-3H3,(H,32,33,34)/t25-,39?/m0/s1.
What are the key properties of [4-(4-fluorophenyl)-1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-(4-methylphenyl)methanone?
[4-(4-fluorophenyl)-1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-(4-methylphenyl)methanone has a molecular weight of 550.70 g/mol, XLogP of 4.44, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)-1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 58117549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).