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

C29H31FN4O3S — CID 58117770

IUPAC[4-(4-fluorophenyl)-1-[4-[[1-(hydroxymethyl)cyclopropyl]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(NC5(CO)CC5)n3)S(=O)CC4)CC2)cc1
InChIInChI=1S/C29H31FN4O3S/c1-19-2-4-20(5-3-19)25(36)29(21-6-8-22(30)9-7-21)13-15-34(16-14-29)27-31-23-10-17-38(37)24(23)26(32-27)33-28(18-35)11-12-28/h2-9,35H,10-18H2,1H3,(H,31,32,33)
InChIKeyXWHCGGKFOBZUJB-UHFFFAOYSA-N
MW534.66 g/mol
LogP3.95
Rot. Bonds7

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

[4-(4-fluorophenyl)-1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-(4-methylphenyl)methanone (PubChem CID 58117770) has the molecular formula C29H31FN4O3S and a molecular weight of 534.66 g/mol. Its IUPAC name is [4-(4-fluorophenyl)-1-[4-[[1-(hydroxymethyl)cyclopropyl]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-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-(4-methylphenyl)methanone
PubChem CID58117770
Molecular FormulaC29H31FN4O3S
Molecular Weight534.66 g/mol
Exact Mass534.21
IUPAC Name[4-(4-fluorophenyl)-1-[4-[[1-(hydroxymethyl)cyclopropyl]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(NC5(CO)CC5)n3)S(=O)CC4)CC2)cc1
InChIInChI=1S/C29H31FN4O3S/c1-19-2-4-20(5-3-19)25(36)29(21-6-8-22(30)9-7-21)13-15-34(16-14-29)27-31-23-10-17-38(37)24(23)26(32-27)33-28(18-35)11-12-28/h2-9,35H,10-18H2,1H3,(H,31,32,33)
InChIKeyXWHCGGKFOBZUJB-UHFFFAOYSA-N
XLogP3.95
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.66
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [4-(4-fluorophenyl)-1-[4-[[1-(hydroxymethyl)cyclopropyl]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-[[1-(hydroxymethyl)cyclopropyl]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-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-(4-methylphenyl)methanone (CID 58117770) is [4-(4-fluorophenyl)-1-[4-[[1-(hydroxymethyl)cyclopropyl]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-[[1-(hydroxymethyl)cyclopropyl]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-[[1-(hydroxymethyl)cyclopropyl]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(NC5(CO)CC5)n3)S(=O)CC4)CC2)cc1.
What is the InChIKey of [4-(4-fluorophenyl)-1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-(4-methylphenyl)methanone?
The InChIKey is XWHCGGKFOBZUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O3S/c1-19-2-4-20(5-3-19)25(36)29(21-6-8-22(30)9-7-21)13-15-34(16-14-29)27-31-23-10-17-38(37)24(23)26(32-27)33-28(18-35)11-12-28/h2-9,35H,10-18H2,1H3,(H,31,32,33).
What are the key properties of [4-(4-fluorophenyl)-1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-(4-methylphenyl)methanone?
[4-(4-fluorophenyl)-1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-(4-methylphenyl)methanone has a molecular weight of 534.66 g/mol, XLogP of 3.95, 7 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-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 58117770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).