3-[[1-[(3R,4R)-1-[3-fluoro-5-(6-methyl-3-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one

C35H34FN5O4S2 — CID 138608236

IUPAC3-[[1-[(3R,4R)-1-[3-fluoro-5-(6-methyl-3-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2cc(F)c(C(=O)N3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc6sccc6c5=O)CC4)[C@H](c4ccccc4)C3)s2)cn1
InChIInChI=1S/C35H34FN5O4S2/c1-22-7-8-24(18-37-22)29-17-28(36)30(47-29)34(44)40-13-9-25(27(19-40)23-5-3-2-4-6-23)32(42)39-14-11-35(45,12-15-39)20-41-21-38-31-26(33(41)43)10-16-46-31/h2-8,10,16-18,21,25,27,45H,9,11-15,19-20H2,1H3/t25-,27+/m1/s1
InChIKeyVFMXUTMNZGRBEX-VPUSJEBWSA-N
MW671.82 g/mol
LogP5.33
Rot. Bonds6

About 3-[[1-[(3R,4R)-1-[3-fluoro-5-(6-methyl-3-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one

3-[[1-[(3R,4R)-1-[3-fluoro-5-(6-methyl-3-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 138608236) has the molecular formula C35H34FN5O4S2 and a molecular weight of 671.82 g/mol. Its IUPAC name is 3-[[1-[(3R,4R)-1-[3-fluoro-5-(6-methyl-3-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-[(3R,4R)-1-[3-fluoro-5-(6-methyl-3-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID138608236
Molecular FormulaC35H34FN5O4S2
Molecular Weight671.82 g/mol
Exact Mass671.20
IUPAC Name3-[[1-[(3R,4R)-1-[3-fluoro-5-(6-methyl-3-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2cc(F)c(C(=O)N3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc6sccc6c5=O)CC4)[C@H](c4ccccc4)C3)s2)cn1
InChIInChI=1S/C35H34FN5O4S2/c1-22-7-8-24(18-37-22)29-17-28(36)30(47-29)34(44)40-13-9-25(27(19-40)23-5-3-2-4-6-23)32(42)39-14-11-35(45,12-15-39)20-41-21-38-31-26(33(41)43)10-16-46-31/h2-8,10,16-18,21,25,27,45H,9,11-15,19-20H2,1H3/t25-,27+/m1/s1
InChIKeyVFMXUTMNZGRBEX-VPUSJEBWSA-N
XLogP5.33
TPSA108.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.82
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(3R,4R)-1-[3-fluoro-5-(6-methyl-3-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[[1-[(3R,4R)-1-[3-fluoro-5-(6-methyl-3-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one (CID 138608236) is 3-[[1-[(3R,4R)-1-[3-fluoro-5-(6-methyl-3-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[1-[(3R,4R)-1-[3-fluoro-5-(6-methyl-3-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[[1-[(3R,4R)-1-[3-fluoro-5-(6-methyl-3-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one is Cc1ccc(-c2cc(F)c(C(=O)N3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc6sccc6c5=O)CC4)[C@H](c4ccccc4)C3)s2)cn1.
What is the InChIKey of 3-[[1-[(3R,4R)-1-[3-fluoro-5-(6-methyl-3-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is VFMXUTMNZGRBEX-VPUSJEBWSA-N. The full InChI is InChI=1S/C35H34FN5O4S2/c1-22-7-8-24(18-37-22)29-17-28(36)30(47-29)34(44)40-13-9-25(27(19-40)23-5-3-2-4-6-23)32(42)39-14-11-35(45,12-15-39)20-41-21-38-31-26(33(41)43)10-16-46-31/h2-8,10,16-18,21,25,27,45H,9,11-15,19-20H2,1H3/t25-,27+/m1/s1.
What are the key properties of 3-[[1-[(3R,4R)-1-[3-fluoro-5-(6-methyl-3-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one?
3-[[1-[(3R,4R)-1-[3-fluoro-5-(6-methyl-3-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 671.82 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(3R,4R)-1-[3-fluoro-5-(6-methyl-3-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 138608236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).