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

C34H36N6O4S2 — CID 138540161

IUPAC3-[[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
SMILESCc1nc(-c2ccsc2)sc1C(=O)N1CC[C@@H](C(=O)N2CCC(O)(Cn3cnc4c(ccn4C)c3=O)CC2)[C@H](c2ccccc2)C1
InChIInChI=1S/C34H36N6O4S2/c1-22-28(46-30(36-22)24-10-17-45-19-24)33(43)39-14-9-25(27(18-39)23-6-4-3-5-7-23)31(41)38-15-11-34(44,12-16-38)20-40-21-35-29-26(32(40)42)8-13-37(29)2/h3-8,10,13,17,19,21,25,27,44H,9,11-12,14-16,18,20H2,1-2H3/t25-,27+/m1/s1
InChIKeyOGGAWDCTYAFOCZ-VPUSJEBWSA-N
MW656.83 g/mol
LogP4.53
Rot. Bonds6

About 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

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 (PubChem CID 138540161) has the molecular formula C34H36N6O4S2 and a molecular weight of 656.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[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
PubChem CID138540161
Molecular FormulaC34H36N6O4S2
Molecular Weight656.83 g/mol
Exact Mass656.22
IUPAC Name3-[[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
SMILESCc1nc(-c2ccsc2)sc1C(=O)N1CC[C@@H](C(=O)N2CCC(O)(Cn3cnc4c(ccn4C)c3=O)CC2)[C@H](c2ccccc2)C1
InChIInChI=1S/C34H36N6O4S2/c1-22-28(46-30(36-22)24-10-17-45-19-24)33(43)39-14-9-25(27(18-39)23-6-4-3-5-7-23)31(41)38-15-11-34(44,12-16-38)20-40-21-35-29-26(32(40)42)8-13-37(29)2/h3-8,10,13,17,19,21,25,27,44H,9,11-12,14-16,18,20H2,1-2H3/t25-,27+/m1/s1
InChIKeyOGGAWDCTYAFOCZ-VPUSJEBWSA-N
XLogP4.53
TPSA113.56 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.83
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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-[2-(6-methoxy-3-pyridinyl)-4-methyl-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
CID 138540004
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)-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
7-cyclopentyl-3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one
CID 138608488
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-[[4-hydroxy-1-[(3R,4R)-1-(4-methyl-2-pyrimidin-5-yl-1,3-thiazole-5-carbonyl)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one
CID 138608182
3-[[4-hydroxy-1-[(3R,4R)-1-[3-(6-methyl-3-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
CID 138540430
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(-c2ccsc2)sc1C(=O)N1CC[C@@H](C(=O)N2CCC(O)(Cn3cnc4c(ccn4C)c3=O)CC2)[C@H](c2ccccc2)C1.
What is the InChIKey of 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?
The InChIKey is OGGAWDCTYAFOCZ-VPUSJEBWSA-N. The full InChI is InChI=1S/C34H36N6O4S2/c1-22-28(46-30(36-22)24-10-17-45-19-24)33(43)39-14-9-25(27(18-39)23-6-4-3-5-7-23)31(41)38-15-11-34(44,12-16-38)20-40-21-35-29-26(32(40)42)8-13-37(29)2/h3-8,10,13,17,19,21,25,27,44H,9,11-12,14-16,18,20H2,1-2H3/t25-,27+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 656.83 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138540161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).