3-[[1-[(3R,4R)-1-(5-bromo-3-chloro-4-methylthiophene-2-carbonyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one

C31H33BrClN5O4S — CID 138539628

IUPAC3-[[1-[(3R,4R)-1-(5-bromo-3-chloro-4-methylthiophene-2-carbonyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
SMILESCc1c(Br)sc(C(=O)N2CC[C@@H](C(=O)N3CCC(O)(Cn4cnc5c(ccn5C)c4=O)CC3)[C@H](c3ccccc3)C2)c1Cl
InChIInChI=1S/C31H33BrClN5O4S/c1-19-24(33)25(43-26(19)32)30(41)37-13-9-21(23(16-37)20-6-4-3-5-7-20)28(39)36-14-10-31(42,11-15-36)17-38-18-34-27-22(29(38)40)8-12-35(27)2/h3-8,12,18,21,23,42H,9-11,13-17H2,1-2H3/t21-,23+/m1/s1
InChIKeyCUOIZRJLSMLZSU-GGAORHGYSA-N
MW687.06 g/mol
LogP4.82
Rot. Bonds5

About 3-[[1-[(3R,4R)-1-(5-bromo-3-chloro-4-methylthiophene-2-carbonyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one

3-[[1-[(3R,4R)-1-(5-bromo-3-chloro-4-methylthiophene-2-carbonyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 138539628) has the molecular formula C31H33BrClN5O4S and a molecular weight of 687.06 g/mol. Its IUPAC name is 3-[[1-[(3R,4R)-1-(5-bromo-3-chloro-4-methylthiophene-2-carbonyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-[(3R,4R)-1-(5-bromo-3-chloro-4-methylthiophene-2-carbonyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
PubChem CID138539628
Molecular FormulaC31H33BrClN5O4S
Molecular Weight687.06 g/mol
Exact Mass685.11
IUPAC Name3-[[1-[(3R,4R)-1-(5-bromo-3-chloro-4-methylthiophene-2-carbonyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
SMILESCc1c(Br)sc(C(=O)N2CC[C@@H](C(=O)N3CCC(O)(Cn4cnc5c(ccn5C)c4=O)CC3)[C@H](c3ccccc3)C2)c1Cl
InChIInChI=1S/C31H33BrClN5O4S/c1-19-24(33)25(43-26(19)32)30(41)37-13-9-21(23(16-37)20-6-4-3-5-7-20)28(39)36-14-10-31(42,11-15-36)17-38-18-34-27-22(29(38)40)8-12-35(27)2/h3-8,12,18,21,23,42H,9-11,13-17H2,1-2H3/t21-,23+/m1/s1
InChIKeyCUOIZRJLSMLZSU-GGAORHGYSA-N
XLogP4.82
TPSA100.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.06
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[[1-[(3R,4R)-1-(5-bromo-3-chloro-4-methylthiophene-2-carbonyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

3-[[1-[(3R,4R)-1-(3-chloro-4-methyl-5-phenylthiophene-2-carbonyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
CID 138539814
3-[[1-[(3R,4R)-1-benzoyl-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
CID 138539992
3-[[4-hydroxy-1-[(3R,4R)-1-(3-methyl-5-pyridin-4-ylthiophene-2-carbonyl)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
CID 138540258
3-[[1-[(3R,4R)-1-(2-acetylbenzoyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
CID 138539676
3-[[1-[1-(2-acetylbenzoyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
CID 138539677
3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(pyridin-2-ylmethyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
CID 138539916
3-[[4-hydroxy-1-[(3R,4R)-3-phenyl-1-(5-phenylthiophene-2-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
CID 138540094
3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(4-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
CID 138540012
3-[[4-hydroxy-1-[(3R,4R)-1-(3-methylbenzoyl)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
CID 138540578
3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
CID 138540610
3-[[4-hydroxy-1-[(3R,4R)-1-(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
CID 138540161
3-[[4-hydroxy-1-[(3R,4R)-1-(4-methyl-5-pyrimidin-5-yl-1,3-thiazole-2-carbonyl)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
CID 138540423

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(3R,4R)-1-(5-bromo-3-chloro-4-methylthiophene-2-carbonyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[[1-[(3R,4R)-1-(5-bromo-3-chloro-4-methylthiophene-2-carbonyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one (CID 138539628) is 3-[[1-[(3R,4R)-1-(5-bromo-3-chloro-4-methylthiophene-2-carbonyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[1-[(3R,4R)-1-(5-bromo-3-chloro-4-methylthiophene-2-carbonyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[[1-[(3R,4R)-1-(5-bromo-3-chloro-4-methylthiophene-2-carbonyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one is Cc1c(Br)sc(C(=O)N2CC[C@@H](C(=O)N3CCC(O)(Cn4cnc5c(ccn5C)c4=O)CC3)[C@H](c3ccccc3)C2)c1Cl.
What is the InChIKey of 3-[[1-[(3R,4R)-1-(5-bromo-3-chloro-4-methylthiophene-2-carbonyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is CUOIZRJLSMLZSU-GGAORHGYSA-N. The full InChI is InChI=1S/C31H33BrClN5O4S/c1-19-24(33)25(43-26(19)32)30(41)37-13-9-21(23(16-37)20-6-4-3-5-7-20)28(39)36-14-10-31(42,11-15-36)17-38-18-34-27-22(29(38)40)8-12-35(27)2/h3-8,12,18,21,23,42H,9-11,13-17H2,1-2H3/t21-,23+/m1/s1.
What are the key properties of 3-[[1-[(3R,4R)-1-(5-bromo-3-chloro-4-methylthiophene-2-carbonyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one?
3-[[1-[(3R,4R)-1-(5-bromo-3-chloro-4-methylthiophene-2-carbonyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 687.06 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(3R,4R)-1-(5-bromo-3-chloro-4-methylthiophene-2-carbonyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 138539628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).