(4-fluorophenyl)-[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]methanone

C29H32F2N4O3S — CID 58117831

IUPAC(4-fluorophenyl)-[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]methanone
SMILESCC(C)[C@H](CO)Nc1nc(N2CCC(C(=O)c3ccc(F)cc3)(c3ccc(F)cc3)CC2)nc2c1S(=O)CC2
InChIInChI=1S/C29H32F2N4O3S/c1-18(2)24(17-36)32-27-25-23(11-16-39(25)38)33-28(34-27)35-14-12-29(13-15-35,20-5-9-22(31)10-6-20)26(37)19-3-7-21(30)8-4-19/h3-10,18,24,36H,11-17H2,1-2H3,(H,32,33,34)/t24-,39?/m0/s1
InChIKeyCRNNNIVZGMHOSC-ONZSSFSLSA-N
MW554.66 g/mol
LogP4.27
Rot. Bonds8

About (4-fluorophenyl)-[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]methanone

(4-fluorophenyl)-[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]methanone (PubChem CID 58117831) has the molecular formula C29H32F2N4O3S and a molecular weight of 554.66 g/mol. Its IUPAC name is (4-fluorophenyl)-[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]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[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]methanone
PubChem CID58117831
Molecular FormulaC29H32F2N4O3S
Molecular Weight554.66 g/mol
Exact Mass554.22
IUPAC Name(4-fluorophenyl)-[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]methanone
SMILESCC(C)[C@H](CO)Nc1nc(N2CCC(C(=O)c3ccc(F)cc3)(c3ccc(F)cc3)CC2)nc2c1S(=O)CC2
InChIInChI=1S/C29H32F2N4O3S/c1-18(2)24(17-36)32-27-25-23(11-16-39(25)38)33-28(34-27)35-14-12-29(13-15-35,20-5-9-22(31)10-6-20)26(37)19-3-7-21(30)8-4-19/h3-10,18,24,36H,11-17H2,1-2H3,(H,32,33,34)/t24-,39?/m0/s1
InChIKeyCRNNNIVZGMHOSC-ONZSSFSLSA-N
XLogP4.27
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.66
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4-fluorophenyl)-[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]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[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]methanone?
The IUPAC name of (4-fluorophenyl)-[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]methanone (CID 58117831) is (4-fluorophenyl)-[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]methanone.
What is the SMILES notation for (4-fluorophenyl)-[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]methanone?
The canonical SMILES for (4-fluorophenyl)-[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]methanone is CC(C)[C@H](CO)Nc1nc(N2CCC(C(=O)c3ccc(F)cc3)(c3ccc(F)cc3)CC2)nc2c1S(=O)CC2.
What is the InChIKey of (4-fluorophenyl)-[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]methanone?
The InChIKey is CRNNNIVZGMHOSC-ONZSSFSLSA-N. The full InChI is InChI=1S/C29H32F2N4O3S/c1-18(2)24(17-36)32-27-25-23(11-16-39(25)38)33-28(34-27)35-14-12-29(13-15-35,20-5-9-22(31)10-6-20)26(37)19-3-7-21(30)8-4-19/h3-10,18,24,36H,11-17H2,1-2H3,(H,32,33,34)/t24-,39?/m0/s1.
What are the key properties of (4-fluorophenyl)-[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]methanone?
(4-fluorophenyl)-[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]methanone has a molecular weight of 554.66 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[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]methanone is sourced from PubChem (CID 58117831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).