3-[[1-[(3R,4R)-1-[3-fluoro-5-(2-methyl-4-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methyl-6-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-4-one

C40H39FN6O4S2 — CID 138539709

IUPAC3-[[1-[(3R,4R)-1-[3-fluoro-5-(2-methyl-4-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methyl-6-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-4-one
SMILESCc1cc(-c2cc(F)c(C(=O)N3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc6c(cc(-c7cccs7)n6C)c5=O)CC4)[C@H](c4ccccc4)C3)s2)ccn1
InChIInChI=1S/C40H39FN6O4S2/c1-25-19-27(10-14-42-25)34-21-31(41)35(53-34)39(50)46-15-11-28(30(22-46)26-7-4-3-5-8-26)37(48)45-16-12-40(51,13-17-45)23-47-24-43-36-29(38(47)49)20-32(44(36)2)33-9-6-18-52-33/h3-10,14,18-21,24,28,30,51H,11-13,15-17,22-23H2,1-2H3/t28-,30+/m1/s1
InChIKeyBFUGNLFAKANZKG-DGPALRBDSA-N
MW750.92 g/mol
LogP6.33
Rot. Bonds7

About 3-[[1-[(3R,4R)-1-[3-fluoro-5-(2-methyl-4-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methyl-6-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-4-one

3-[[1-[(3R,4R)-1-[3-fluoro-5-(2-methyl-4-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methyl-6-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 138539709) has the molecular formula C40H39FN6O4S2 and a molecular weight of 750.92 g/mol. Its IUPAC name is 3-[[1-[(3R,4R)-1-[3-fluoro-5-(2-methyl-4-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methyl-6-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-[(3R,4R)-1-[3-fluoro-5-(2-methyl-4-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methyl-6-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-4-one
PubChem CID138539709
Molecular FormulaC40H39FN6O4S2
Molecular Weight750.92 g/mol
Exact Mass750.25
IUPAC Name3-[[1-[(3R,4R)-1-[3-fluoro-5-(2-methyl-4-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methyl-6-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-4-one
SMILESCc1cc(-c2cc(F)c(C(=O)N3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc6c(cc(-c7cccs7)n6C)c5=O)CC4)[C@H](c4ccccc4)C3)s2)ccn1
InChIInChI=1S/C40H39FN6O4S2/c1-25-19-27(10-14-42-25)34-21-31(41)35(53-34)39(50)46-15-11-28(30(22-46)26-7-4-3-5-8-26)37(48)45-16-12-40(51,13-17-45)23-47-24-43-36-29(38(47)49)20-32(44(36)2)33-9-6-18-52-33/h3-10,14,18-21,24,28,30,51H,11-13,15-17,22-23H2,1-2H3/t28-,30+/m1/s1
InChIKeyBFUGNLFAKANZKG-DGPALRBDSA-N
XLogP6.33
TPSA113.56 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.92
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 3-[[1-[(3R,4R)-1-[3-fluoro-5-(2-methyl-4-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methyl-6-thiophen-2-ylpyrrolo[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-[3-fluoro-5-(2-methyl-4-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methyl-6-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[[1-[(3R,4R)-1-[3-fluoro-5-(2-methyl-4-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methyl-6-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-4-one (CID 138539709) is 3-[[1-[(3R,4R)-1-[3-fluoro-5-(2-methyl-4-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methyl-6-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[1-[(3R,4R)-1-[3-fluoro-5-(2-methyl-4-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methyl-6-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[[1-[(3R,4R)-1-[3-fluoro-5-(2-methyl-4-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methyl-6-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-4-one is Cc1cc(-c2cc(F)c(C(=O)N3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc6c(cc(-c7cccs7)n6C)c5=O)CC4)[C@H](c4ccccc4)C3)s2)ccn1.
What is the InChIKey of 3-[[1-[(3R,4R)-1-[3-fluoro-5-(2-methyl-4-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methyl-6-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is BFUGNLFAKANZKG-DGPALRBDSA-N. The full InChI is InChI=1S/C40H39FN6O4S2/c1-25-19-27(10-14-42-25)34-21-31(41)35(53-34)39(50)46-15-11-28(30(22-46)26-7-4-3-5-8-26)37(48)45-16-12-40(51,13-17-45)23-47-24-43-36-29(38(47)49)20-32(44(36)2)33-9-6-18-52-33/h3-10,14,18-21,24,28,30,51H,11-13,15-17,22-23H2,1-2H3/t28-,30+/m1/s1.
What are the key properties of 3-[[1-[(3R,4R)-1-[3-fluoro-5-(2-methyl-4-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methyl-6-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-4-one?
3-[[1-[(3R,4R)-1-[3-fluoro-5-(2-methyl-4-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methyl-6-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 750.92 g/mol, XLogP of 6.33, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(3R,4R)-1-[3-fluoro-5-(2-methyl-4-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methyl-6-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 138539709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).