7-benzyl-5,6-dimethyl-4-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methoxy]pyrrolo[2,3-d]pyrimidine

C27H31N5O — CID 57389576

IUPAC7-benzyl-5,6-dimethyl-4-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methoxy]pyrrolo[2,3-d]pyrimidine
SMILESCc1c(C)n(Cc2ccccc2)c2ncnc(OCC3CCN(Cc4cccnc4)CC3)c12
InChIInChI=1S/C27H31N5O/c1-20-21(2)32(17-22-7-4-3-5-8-22)26-25(20)27(30-19-29-26)33-18-23-10-13-31(14-11-23)16-24-9-6-12-28-15-24/h3-9,12,15,19,23H,10-11,13-14,16-18H2,1-2H3
InChIKeyKLYSBYAGBWQLLQ-UHFFFAOYSA-N
MW441.58 g/mol
LogP4.78
Rot. Bonds7

About 7-benzyl-5,6-dimethyl-4-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methoxy]pyrrolo[2,3-d]pyrimidine

7-benzyl-5,6-dimethyl-4-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methoxy]pyrrolo[2,3-d]pyrimidine (PubChem CID 57389576) has the molecular formula C27H31N5O and a molecular weight of 441.58 g/mol. Its IUPAC name is 7-benzyl-5,6-dimethyl-4-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methoxy]pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name7-benzyl-5,6-dimethyl-4-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methoxy]pyrrolo[2,3-d]pyrimidine
PubChem CID57389576
Molecular FormulaC27H31N5O
Molecular Weight441.58 g/mol
Exact Mass441.25
IUPAC Name7-benzyl-5,6-dimethyl-4-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methoxy]pyrrolo[2,3-d]pyrimidine
SMILESCc1c(C)n(Cc2ccccc2)c2ncnc(OCC3CCN(Cc4cccnc4)CC3)c12
InChIInChI=1S/C27H31N5O/c1-20-21(2)32(17-22-7-4-3-5-8-22)26-25(20)27(30-19-29-26)33-18-23-10-13-31(14-11-23)16-24-9-6-12-28-15-24/h3-9,12,15,19,23H,10-11,13-14,16-18H2,1-2H3
InChIKeyKLYSBYAGBWQLLQ-UHFFFAOYSA-N
XLogP4.78
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-benzyl-5,6-dimethyl-4-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methoxy]pyrrolo[2,3-d]pyrimidine with MolForge

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Related Compounds

Meriolin 3
CID 23727981
Meriolin 5
CID 23727982
5-(4-Phenoxyphenyl)-7-(Tetrahydro-2h-Pyran-4-Yl)-7h-Pyrrolo[2,3-D]pyrimidin-4-Amine
CID 22736361
Meriolin 6
CID 24801185
Meriolin 4
CID 24801697
2-Methoxy-6,7-Dimethyl-9-(4-Methylpyridin-3-Yl)imidazo[1,5-A]pyrido[3,2-E]pyrazine
CID 42629702
4-Chloranyl-7-[(4-Methoxy-3,5-Dimethyl-Pyridin-2-Yl)methyl]-5-(Phenylmethyl)pyrrolo[2,3-D]pyrimidin-2-Amine
CID 131704417
4-[2-methyl-3-[(2~{R})-2-pyridin-2-yloxypropyl]imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine
CID 135336092
4-[2-Methyl-3-(2-pyridin-2-yloxyethyl)imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine
CID 135336101
6-Amino-2-(4-fluorophenyl)-4-benzyloxy-3-(4-pyridyl)-1h-pyrrolo[2,3-b]pyridine
CID 10386848
6-(4-methoxybenzyl)-7-neopentyl-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 44444208
2-(4-(2-(2-methoxypyridin-3-yl)-3H-imidazo[4,5-b]pyridin-6-yl)piperidin-1-yl)-N-methylethanamine
CID 45487354

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-5,6-dimethyl-4-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methoxy]pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 7-benzyl-5,6-dimethyl-4-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methoxy]pyrrolo[2,3-d]pyrimidine (CID 57389576) is 7-benzyl-5,6-dimethyl-4-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methoxy]pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 7-benzyl-5,6-dimethyl-4-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methoxy]pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 7-benzyl-5,6-dimethyl-4-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methoxy]pyrrolo[2,3-d]pyrimidine is Cc1c(C)n(Cc2ccccc2)c2ncnc(OCC3CCN(Cc4cccnc4)CC3)c12.
What is the InChIKey of 7-benzyl-5,6-dimethyl-4-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methoxy]pyrrolo[2,3-d]pyrimidine?
The InChIKey is KLYSBYAGBWQLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O/c1-20-21(2)32(17-22-7-4-3-5-8-22)26-25(20)27(30-19-29-26)33-18-23-10-13-31(14-11-23)16-24-9-6-12-28-15-24/h3-9,12,15,19,23H,10-11,13-14,16-18H2,1-2H3.
What are the key properties of 7-benzyl-5,6-dimethyl-4-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methoxy]pyrrolo[2,3-d]pyrimidine?
7-benzyl-5,6-dimethyl-4-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methoxy]pyrrolo[2,3-d]pyrimidine has a molecular weight of 441.58 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-5,6-dimethyl-4-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methoxy]pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 57389576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).