N-methyl-7-[3-[2-(2-phenylethylamino)ethylsulfinylmethyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine

C23H31N5OS — CID 167462051

IUPACN-methyl-7-[3-[2-(2-phenylethylamino)ethylsulfinylmethyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCNc1ncnc2c1ccn2C1CCC(CS(=O)CCNCCc2ccccc2)C1
InChIInChI=1S/C23H31N5OS/c1-24-22-21-10-13-28(23(21)27-17-26-22)20-8-7-19(15-20)16-30(29)14-12-25-11-9-18-5-3-2-4-6-18/h2-6,10,13,17,19-20,25H,7-9,11-12,14-16H2,1H3,(H,24,26,27)
InChIKeyLWAIZSQGKZQZJG-UHFFFAOYSA-N
MW425.60 g/mol
LogP3.40
Rot. Bonds10

About N-methyl-7-[3-[2-(2-phenylethylamino)ethylsulfinylmethyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine

N-methyl-7-[3-[2-(2-phenylethylamino)ethylsulfinylmethyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 167462051) has the molecular formula C23H31N5OS and a molecular weight of 425.60 g/mol. Its IUPAC name is N-methyl-7-[3-[2-(2-phenylethylamino)ethylsulfinylmethyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-methyl-7-[3-[2-(2-phenylethylamino)ethylsulfinylmethyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID167462051
Molecular FormulaC23H31N5OS
Molecular Weight425.60 g/mol
Exact Mass425.22
IUPAC NameN-methyl-7-[3-[2-(2-phenylethylamino)ethylsulfinylmethyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCNc1ncnc2c1ccn2C1CCC(CS(=O)CCNCCc2ccccc2)C1
InChIInChI=1S/C23H31N5OS/c1-24-22-21-10-13-28(23(21)27-17-26-22)20-8-7-19(15-20)16-30(29)14-12-25-11-9-18-5-3-2-4-6-18/h2-6,10,13,17,19-20,25H,7-9,11-12,14-16H2,1H3,(H,24,26,27)
InChIKeyLWAIZSQGKZQZJG-UHFFFAOYSA-N
XLogP3.40
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.60
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-methyl-7-[3-[2-(2-phenylethylamino)ethylsulfinylmethyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

N-methyl-7-[3-[5-(2-phenylethylamino)pentyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 167460913
N'-[[3-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[2-(3-phenylsulfanylphenyl)ethyl]propane-1,3-diamine
CID 167460586
N'-(cyclopropylmethyl)-N'-[[3-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[2-(3-phenoxyphenyl)ethyl]propane-1,3-diamine
CID 167462060
(1S,2S,4R)-2-hydroxy-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-[2-(3-phenoxyphenyl)ethylamino]ethyl]cyclopentane-1-carboxamide
CID 167462144
(1R,2S,3R,5S)-3-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[3-(2-phenylethylamino)propylsulfanylmethyl]cyclopentane-1,2-diol
CID 167460810
N-(cyclopropylmethyl)-7-[2-[3-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]ethyl]quinolin-2-amine
CID 166776430
4-[3-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]phenol
CID 167462105
N'-[[3-(4-amino-5-cyclohexylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]-N-(2-phenylethyl)propane-1,3-diamine;propane-2,2-diol
CID 167460833
7-[3-(methylaminomethyl)cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 123569823
N'-[[3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]-N-(2-phenylethyl)propane-1,3-diamine
CID 167461823
[(1S,3R)-3-(4-acetamidopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl sulfamate
CID 123981796
7-[3-(azetidin-1-ylmethyl)cyclopentyl]-4-methylpyrrolo[2,3-d]pyrimidine;N-methyl-2-naphthalen-2-ylethanamine
CID 167461593

Frequently Asked Questions

What is the IUPAC name of N-methyl-7-[3-[2-(2-phenylethylamino)ethylsulfinylmethyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-methyl-7-[3-[2-(2-phenylethylamino)ethylsulfinylmethyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 167462051) is N-methyl-7-[3-[2-(2-phenylethylamino)ethylsulfinylmethyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-methyl-7-[3-[2-(2-phenylethylamino)ethylsulfinylmethyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-methyl-7-[3-[2-(2-phenylethylamino)ethylsulfinylmethyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine is CNc1ncnc2c1ccn2C1CCC(CS(=O)CCNCCc2ccccc2)C1.
What is the InChIKey of N-methyl-7-[3-[2-(2-phenylethylamino)ethylsulfinylmethyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is LWAIZSQGKZQZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5OS/c1-24-22-21-10-13-28(23(21)27-17-26-22)20-8-7-19(15-20)16-30(29)14-12-25-11-9-18-5-3-2-4-6-18/h2-6,10,13,17,19-20,25H,7-9,11-12,14-16H2,1H3,(H,24,26,27).
What are the key properties of N-methyl-7-[3-[2-(2-phenylethylamino)ethylsulfinylmethyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine?
N-methyl-7-[3-[2-(2-phenylethylamino)ethylsulfinylmethyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 425.60 g/mol, XLogP of 3.40, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-7-[3-[2-(2-phenylethylamino)ethylsulfinylmethyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 167462051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).