3-[[1-[(3R,4R)-1-[(2-bromo-1,3-thiazol-5-yl)methyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one

C35H37BrN6O4S — CID 138540273

IUPAC3-[[1-[(3R,4R)-1-[(2-bromo-1,3-thiazol-5-yl)methyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one
SMILESCOc1cccc(-n2ccc3c(=O)n(CC4(O)CCN(C(=O)[C@@H]5CCN(Cc6cnc(Br)s6)C[C@H]5c5ccccc5)CC4)cnc32)c1
InChIInChI=1S/C35H37BrN6O4S/c1-46-26-9-5-8-25(18-26)42-15-11-29-31(42)38-23-41(33(29)44)22-35(45)12-16-40(17-13-35)32(43)28-10-14-39(20-27-19-37-34(36)47-27)21-30(28)24-6-3-2-4-7-24/h2-9,11,15,18-19,23,28,30,45H,10,12-14,16-17,20-22H2,1H3/t28-,30+/m1/s1
InChIKeyQHWATEQLGHKCCA-DGPALRBDSA-N
MW717.69 g/mol
LogP5.07
Rot. Bonds8

About 3-[[1-[(3R,4R)-1-[(2-bromo-1,3-thiazol-5-yl)methyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one

3-[[1-[(3R,4R)-1-[(2-bromo-1,3-thiazol-5-yl)methyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 138540273) has the molecular formula C35H37BrN6O4S and a molecular weight of 717.69 g/mol. Its IUPAC name is 3-[[1-[(3R,4R)-1-[(2-bromo-1,3-thiazol-5-yl)methyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-[(3R,4R)-1-[(2-bromo-1,3-thiazol-5-yl)methyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID138540273
Molecular FormulaC35H37BrN6O4S
Molecular Weight717.69 g/mol
Exact Mass716.18
IUPAC Name3-[[1-[(3R,4R)-1-[(2-bromo-1,3-thiazol-5-yl)methyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one
SMILESCOc1cccc(-n2ccc3c(=O)n(CC4(O)CCN(C(=O)[C@@H]5CCN(Cc6cnc(Br)s6)C[C@H]5c5ccccc5)CC4)cnc32)c1
InChIInChI=1S/C35H37BrN6O4S/c1-46-26-9-5-8-25(18-26)42-15-11-29-31(42)38-23-41(33(29)44)22-35(45)12-16-40(17-13-35)32(43)28-10-14-39(20-27-19-37-34(36)47-27)21-30(28)24-6-3-2-4-7-24/h2-9,11,15,18-19,23,28,30,45H,10,12-14,16-17,20-22H2,1H3/t28-,30+/m1/s1
InChIKeyQHWATEQLGHKCCA-DGPALRBDSA-N
XLogP5.07
TPSA105.72 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.69
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Related Compounds

3-[[1-[(3R,4R)-1-[[2-(5-amino-6-methoxy-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one
CID 138540421
3-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one
CID 138540443
3-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-one
CID 138540653
3-[[4-hydroxy-1-[1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one
CID 171637905
3-[[4-hydroxy-1-[(3R,4R)-1-[(2-methylpyrazol-3-yl)methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one
CID 138540524
3-[[4-hydroxy-1-[(3R,4R)-1-(1,3-oxazol-4-ylmethyl)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one
CID 138540522
7-(4-fluoro-3-methoxyphenyl)-3-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methoxy-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one
CID 138608153
3-[[4-hydroxy-1-[(3R,4R)-1-[(6-methyl-3-pyridinyl)methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one
CID 138540494
3-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methoxy-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(1-methylimidazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-one
CID 138539893
7-[4-(hydroxymethyl)phenyl]-3-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one
CID 138539862
3-[[4-hydroxy-1-[(3R,4R)-3-phenyl-1-[(2-pyridin-4-yl-1,3-thiazol-5-yl)methyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
CID 138540072
5-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 138540181

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(3R,4R)-1-[(2-bromo-1,3-thiazol-5-yl)methyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[[1-[(3R,4R)-1-[(2-bromo-1,3-thiazol-5-yl)methyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one (CID 138540273) is 3-[[1-[(3R,4R)-1-[(2-bromo-1,3-thiazol-5-yl)methyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[1-[(3R,4R)-1-[(2-bromo-1,3-thiazol-5-yl)methyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[[1-[(3R,4R)-1-[(2-bromo-1,3-thiazol-5-yl)methyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one is COc1cccc(-n2ccc3c(=O)n(CC4(O)CCN(C(=O)[C@@H]5CCN(Cc6cnc(Br)s6)C[C@H]5c5ccccc5)CC4)cnc32)c1.
What is the InChIKey of 3-[[1-[(3R,4R)-1-[(2-bromo-1,3-thiazol-5-yl)methyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is QHWATEQLGHKCCA-DGPALRBDSA-N. The full InChI is InChI=1S/C35H37BrN6O4S/c1-46-26-9-5-8-25(18-26)42-15-11-29-31(42)38-23-41(33(29)44)22-35(45)12-16-40(17-13-35)32(43)28-10-14-39(20-27-19-37-34(36)47-27)21-30(28)24-6-3-2-4-7-24/h2-9,11,15,18-19,23,28,30,45H,10,12-14,16-17,20-22H2,1H3/t28-,30+/m1/s1.
What are the key properties of 3-[[1-[(3R,4R)-1-[(2-bromo-1,3-thiazol-5-yl)methyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one?
3-[[1-[(3R,4R)-1-[(2-bromo-1,3-thiazol-5-yl)methyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 717.69 g/mol, XLogP of 5.07, 8 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-[(2-bromo-1,3-thiazol-5-yl)methyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 138540273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).