(4-fluorophenyl)-[4-(4-fluorophenyl)-1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]methanone

C29H30F2N4O3S — CID 58117657

IUPAC(4-fluorophenyl)-[4-(4-fluorophenyl)-1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]methanone
SMILESO=C(c1ccc(F)cc1)C1(c2ccc(F)cc2)CCN(c2nc3c(c(NC4CCOCC4)n2)S(=O)CC3)CC1
InChIInChI=1S/C29H30F2N4O3S/c30-21-5-1-19(2-6-21)26(36)29(20-3-7-22(31)8-4-20)12-14-35(15-13-29)28-33-24-11-18-39(37)25(24)27(34-28)32-23-9-16-38-17-10-23/h1-8,23H,9-18H2,(H,32,33,34)
InChIKeySSHAFDSBACDXBK-UHFFFAOYSA-N
MW552.65 g/mol
LogP4.43
Rot. Bonds6

About (4-fluorophenyl)-[4-(4-fluorophenyl)-1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]methanone

(4-fluorophenyl)-[4-(4-fluorophenyl)-1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]methanone (PubChem CID 58117657) has the molecular formula C29H30F2N4O3S and a molecular weight of 552.65 g/mol. Its IUPAC name is (4-fluorophenyl)-[4-(4-fluorophenyl)-1-[4-(oxan-4-ylamino)-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-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]methanone
PubChem CID58117657
Molecular FormulaC29H30F2N4O3S
Molecular Weight552.65 g/mol
Exact Mass552.20
IUPAC Name(4-fluorophenyl)-[4-(4-fluorophenyl)-1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]methanone
SMILESO=C(c1ccc(F)cc1)C1(c2ccc(F)cc2)CCN(c2nc3c(c(NC4CCOCC4)n2)S(=O)CC3)CC1
InChIInChI=1S/C29H30F2N4O3S/c30-21-5-1-19(2-6-21)26(36)29(20-3-7-22(31)8-4-20)12-14-35(15-13-29)28-33-24-11-18-39(37)25(24)27(34-28)32-23-9-16-38-17-10-23/h1-8,23H,9-18H2,(H,32,33,34)
InChIKeySSHAFDSBACDXBK-UHFFFAOYSA-N
XLogP4.43
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.65
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4-fluorophenyl)-[4-(4-fluorophenyl)-1-[4-(oxan-4-ylamino)-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-(oxan-4-ylamino)-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-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]methanone (CID 58117657) is (4-fluorophenyl)-[4-(4-fluorophenyl)-1-[4-(oxan-4-ylamino)-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-(oxan-4-ylamino)-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-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]methanone is O=C(c1ccc(F)cc1)C1(c2ccc(F)cc2)CCN(c2nc3c(c(NC4CCOCC4)n2)S(=O)CC3)CC1.
What is the InChIKey of (4-fluorophenyl)-[4-(4-fluorophenyl)-1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]methanone?
The InChIKey is SSHAFDSBACDXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N4O3S/c30-21-5-1-19(2-6-21)26(36)29(20-3-7-22(31)8-4-20)12-14-35(15-13-29)28-33-24-11-18-39(37)25(24)27(34-28)32-23-9-16-38-17-10-23/h1-8,23H,9-18H2,(H,32,33,34).
What are the key properties of (4-fluorophenyl)-[4-(4-fluorophenyl)-1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]methanone?
(4-fluorophenyl)-[4-(4-fluorophenyl)-1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]methanone has a molecular weight of 552.65 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[4-(4-fluorophenyl)-1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]methanone is sourced from PubChem (CID 58117657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).