7-[(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)methyl]-N-cyclopropyl-N-[(2-fluoro-4-methylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine;ethane

C32H38FN5 — CID 156872001

IUPAC7-[(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)methyl]-N-cyclopropyl-N-[(2-fluoro-4-methylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine;ethane
SMILESCC.Cc1ccc(CN(c2ncnc3c2ccn3CC2=CCN(Cc3ccccc3)CC2)C2CC2)c(F)c1
InChIInChI=1S/C30H32FN5.C2H6/c1-22-7-8-25(28(31)17-22)20-36(26-9-10-26)30-27-13-16-35(29(27)32-21-33-30)19-24-11-14-34(15-12-24)18-23-5-3-2-4-6-23;1-2/h2-8,11,13,16-17,21,26H,9-10,12,14-15,18-20H2,1H3;1-2H3
InChIKeyRWDHWTCZUVLXMH-UHFFFAOYSA-N
MW511.69 g/mol
LogP6.91
Rot. Bonds8

About 7-[(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)methyl]-N-cyclopropyl-N-[(2-fluoro-4-methylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine;ethane

7-[(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)methyl]-N-cyclopropyl-N-[(2-fluoro-4-methylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine;ethane (PubChem CID 156872001) has the molecular formula C32H38FN5 and a molecular weight of 511.69 g/mol. Its IUPAC name is 7-[(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)methyl]-N-cyclopropyl-N-[(2-fluoro-4-methylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine;ethane.

Molecular Properties

Compound Name7-[(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)methyl]-N-cyclopropyl-N-[(2-fluoro-4-methylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine;ethane
PubChem CID156872001
Molecular FormulaC32H38FN5
Molecular Weight511.69 g/mol
Exact Mass511.31
IUPAC Name7-[(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)methyl]-N-cyclopropyl-N-[(2-fluoro-4-methylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine;ethane
SMILESCC.Cc1ccc(CN(c2ncnc3c2ccn3CC2=CCN(Cc3ccccc3)CC2)C2CC2)c(F)c1
InChIInChI=1S/C30H32FN5.C2H6/c1-22-7-8-25(28(31)17-22)20-36(26-9-10-26)30-27-13-16-35(29(27)32-21-33-30)19-24-11-14-34(15-12-24)18-23-5-3-2-4-6-23;1-2/h2-8,11,13,16-17,21,26H,9-10,12,14-15,18-20H2,1H3;1-2H3
InChIKeyRWDHWTCZUVLXMH-UHFFFAOYSA-N
XLogP6.91
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.69
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)methyl]-6-N-cyclopropyl-5-fluoro-6-N-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-1H-pyrimidine-4,6-diamine
CID 172709128
1-benzyl-4-[(6-bromo-2-fluoro-3-methylphenoxy)methyl]-3,6-dihydro-2H-pyridine
CID 164933785
N-[(3R)-1-benzyl-4-methylpiperidin-3-yl]-N-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine
CID 144656856
2-[4-[[4-[cyclopropyl-[[4-[ethenyl-(methylideneamino)amino]-2-fluorophenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide
CID 156872047
2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)ethanol;ethane
CID 143581792
2-[4-[[4-[ethyl-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 156872059
1-[(3S,4S)-4-[[4-[ethyl-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]propan-2-one
CID 167541118
(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)methanamine
CID 10330491
ethane;1-[(2-fluoro-4-methylphenyl)methyl]-N,N-dimethylpiperidin-4-amine
CID 166121018
ethyl 2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)acetate
CID 13349686
7-benzyl-4-[1-[(3-fluoro-2-pyridinyl)methyl]piperidin-4-yl]oxypyrrolo[2,3-d]pyrimidine
CID 70683188
2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)ethanamine;2-chloropropane;dihydrochloride
CID 75485433

Frequently Asked Questions

What is the IUPAC name of 7-[(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)methyl]-N-cyclopropyl-N-[(2-fluoro-4-methylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine;ethane?
The IUPAC name of 7-[(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)methyl]-N-cyclopropyl-N-[(2-fluoro-4-methylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine;ethane (CID 156872001) is 7-[(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)methyl]-N-cyclopropyl-N-[(2-fluoro-4-methylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine;ethane.
What is the SMILES notation for 7-[(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)methyl]-N-cyclopropyl-N-[(2-fluoro-4-methylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine;ethane?
The canonical SMILES for 7-[(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)methyl]-N-cyclopropyl-N-[(2-fluoro-4-methylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine;ethane is CC.Cc1ccc(CN(c2ncnc3c2ccn3CC2=CCN(Cc3ccccc3)CC2)C2CC2)c(F)c1.
What is the InChIKey of 7-[(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)methyl]-N-cyclopropyl-N-[(2-fluoro-4-methylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine;ethane?
The InChIKey is RWDHWTCZUVLXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN5.C2H6/c1-22-7-8-25(28(31)17-22)20-36(26-9-10-26)30-27-13-16-35(29(27)32-21-33-30)19-24-11-14-34(15-12-24)18-23-5-3-2-4-6-23;1-2/h2-8,11,13,16-17,21,26H,9-10,12,14-15,18-20H2,1H3;1-2H3.
What are the key properties of 7-[(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)methyl]-N-cyclopropyl-N-[(2-fluoro-4-methylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine;ethane?
7-[(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)methyl]-N-cyclopropyl-N-[(2-fluoro-4-methylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine;ethane has a molecular weight of 511.69 g/mol, XLogP of 6.91, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)methyl]-N-cyclopropyl-N-[(2-fluoro-4-methylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine;ethane is sourced from PubChem (CID 156872001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).