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

C34H33FN6O4S2 — CID 138608262

IUPAC3-[[1-[(3R,4R)-1-[5-(6-amino-3-pyridinyl)-3-fluorothiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one
SMILESNc1ccc(-c2cc(F)c(C(=O)N3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc6sccc6c5=O)CC4)[C@H](c4ccccc4)C3)s2)cn1
InChIInChI=1S/C34H33FN6O4S2/c35-26-16-27(22-6-7-28(36)37-17-22)47-29(26)33(44)40-12-8-23(25(18-40)21-4-2-1-3-5-21)31(42)39-13-10-34(45,11-14-39)19-41-20-38-30-24(32(41)43)9-15-46-30/h1-7,9,15-17,20,23,25,45H,8,10-14,18-19H2,(H2,36,37)/t23-,25+/m1/s1
InChIKeyJWKHRPMRVMWYGP-NOZRDPDXSA-N
MW672.81 g/mol
LogP4.60
Rot. Bonds6

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

3-[[1-[(3R,4R)-1-[5-(6-amino-3-pyridinyl)-3-fluorothiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 138608262) has the molecular formula C34H33FN6O4S2 and a molecular weight of 672.81 g/mol. Its IUPAC name is 3-[[1-[(3R,4R)-1-[5-(6-amino-3-pyridinyl)-3-fluorothiophene-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-[5-(6-amino-3-pyridinyl)-3-fluorothiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID138608262
Molecular FormulaC34H33FN6O4S2
Molecular Weight672.81 g/mol
Exact Mass672.20
IUPAC Name3-[[1-[(3R,4R)-1-[5-(6-amino-3-pyridinyl)-3-fluorothiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one
SMILESNc1ccc(-c2cc(F)c(C(=O)N3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc6sccc6c5=O)CC4)[C@H](c4ccccc4)C3)s2)cn1
InChIInChI=1S/C34H33FN6O4S2/c35-26-16-27(22-6-7-28(36)37-17-22)47-29(26)33(44)40-12-8-23(25(18-40)21-4-2-1-3-5-21)31(42)39-13-10-34(45,11-14-39)19-41-20-38-30-24(32(41)43)9-15-46-30/h1-7,9,15-17,20,23,25,45H,8,10-14,18-19H2,(H2,36,37)/t23-,25+/m1/s1
InChIKeyJWKHRPMRVMWYGP-NOZRDPDXSA-N
XLogP4.60
TPSA134.65 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.81
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[[1-[(3R,4R)-1-[5-(6-amino-3-pyridinyl)-3-fluorothiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(3R,4R)-1-[5-(6-amino-3-pyridinyl)-3-fluorothiophene-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-[5-(6-amino-3-pyridinyl)-3-fluorothiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one (CID 138608262) is 3-[[1-[(3R,4R)-1-[5-(6-amino-3-pyridinyl)-3-fluorothiophene-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-[5-(6-amino-3-pyridinyl)-3-fluorothiophene-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-[5-(6-amino-3-pyridinyl)-3-fluorothiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one is Nc1ccc(-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-[5-(6-amino-3-pyridinyl)-3-fluorothiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is JWKHRPMRVMWYGP-NOZRDPDXSA-N. The full InChI is InChI=1S/C34H33FN6O4S2/c35-26-16-27(22-6-7-28(36)37-17-22)47-29(26)33(44)40-12-8-23(25(18-40)21-4-2-1-3-5-21)31(42)39-13-10-34(45,11-14-39)19-41-20-38-30-24(32(41)43)9-15-46-30/h1-7,9,15-17,20,23,25,45H,8,10-14,18-19H2,(H2,36,37)/t23-,25+/m1/s1.
What are the key properties of 3-[[1-[(3R,4R)-1-[5-(6-amino-3-pyridinyl)-3-fluorothiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one?
3-[[1-[(3R,4R)-1-[5-(6-amino-3-pyridinyl)-3-fluorothiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 672.81 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(3R,4R)-1-[5-(6-amino-3-pyridinyl)-3-fluorothiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 138608262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).