2-N-[1-[3-(aminomethyl)phenyl]propan-2-yl]-4-N-[5-fluoro-2-(2-fluorophenyl)pyrimidin-4-yl]-4-N-methylpyrimidine-2,4-diamine

C25H25F2N7 — CID 58617521

IUPAC2-N-[1-[3-(aminomethyl)phenyl]propan-2-yl]-4-N-[5-fluoro-2-(2-fluorophenyl)pyrimidin-4-yl]-4-N-methylpyrimidine-2,4-diamine
SMILESCC(Cc1cccc(CN)c1)Nc1nccc(N(C)c2nc(-c3ccccc3F)ncc2F)n1
InChIInChI=1S/C25H25F2N7/c1-16(12-17-6-5-7-18(13-17)14-28)31-25-29-11-10-22(32-25)34(2)24-21(27)15-30-23(33-24)19-8-3-4-9-20(19)26/h3-11,13,15-16H,12,14,28H2,1-2H3,(H,29,31,32)
InChIKeyDSKINTQBEJQGOK-UHFFFAOYSA-N
MW461.52 g/mol
LogP4.48
Rot. Bonds8

About 2-N-[1-[3-(aminomethyl)phenyl]propan-2-yl]-4-N-[5-fluoro-2-(2-fluorophenyl)pyrimidin-4-yl]-4-N-methylpyrimidine-2,4-diamine

2-N-[1-[3-(aminomethyl)phenyl]propan-2-yl]-4-N-[5-fluoro-2-(2-fluorophenyl)pyrimidin-4-yl]-4-N-methylpyrimidine-2,4-diamine (PubChem CID 58617521) has the molecular formula C25H25F2N7 and a molecular weight of 461.52 g/mol. Its IUPAC name is 2-N-[1-[3-(aminomethyl)phenyl]propan-2-yl]-4-N-[5-fluoro-2-(2-fluorophenyl)pyrimidin-4-yl]-4-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[1-[3-(aminomethyl)phenyl]propan-2-yl]-4-N-[5-fluoro-2-(2-fluorophenyl)pyrimidin-4-yl]-4-N-methylpyrimidine-2,4-diamine
PubChem CID58617521
Molecular FormulaC25H25F2N7
Molecular Weight461.52 g/mol
Exact Mass461.21
IUPAC Name2-N-[1-[3-(aminomethyl)phenyl]propan-2-yl]-4-N-[5-fluoro-2-(2-fluorophenyl)pyrimidin-4-yl]-4-N-methylpyrimidine-2,4-diamine
SMILESCC(Cc1cccc(CN)c1)Nc1nccc(N(C)c2nc(-c3ccccc3F)ncc2F)n1
InChIInChI=1S/C25H25F2N7/c1-16(12-17-6-5-7-18(13-17)14-28)31-25-29-11-10-22(32-25)34(2)24-21(27)15-30-23(33-24)19-8-3-4-9-20(19)26/h3-11,13,15-16H,12,14,28H2,1-2H3,(H,29,31,32)
InChIKeyDSKINTQBEJQGOK-UHFFFAOYSA-N
XLogP4.48
TPSA92.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-N-[(2S)-1-[3-(aminomethyl)phenyl]propan-2-yl]-4-N-[2-(2,4-difluorophenyl)pyrimidin-4-yl]-4-N-methylpyrimidine-2,4-diamine
CID 11641193
2-N-[1-[3-(aminomethyl)phenyl]propan-2-yl]-4-N-methyl-4-N-(2-phenylpyrimidin-4-yl)pyrimidine-2,4-diamine
CID 72999657
2-N-[(2S)-1-[3-[(1S)-1-aminoethyl]phenyl]propan-2-yl]-4-N-methyl-4-N-(3-methyl-7-phenylbenzimidazol-5-yl)pyrimidine-2,4-diamine
CID 11977629
4-N-methyl-2-N-[(2S)-1-[3-(2-methyl-4H-pyrimidin-3-yl)phenyl]propan-2-yl]-4-N-(2-phenylpyrimidin-4-yl)pyrimidine-2,4-diamine
CID 143209404
5-(2-fluorophenyl)-N-[(2S)-1-pyridin-3-ylpropan-2-yl]-1,2,4-triazin-3-amine
CID 42532729
2-N-ethyl-4-N-(2-fluorophenyl)-4-N-methylpyrimidine-2,4-diamine
CID 80817458
2-[2-(dimethylamino)phenyl]-5-fluoro-N,N-dimethylpyrimidin-4-amine
CID 74233257
N-[2-(dimethylamino)ethyl]-N-methyl-3-[(2S)-2-[[4-[methyl-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)amino]pyrimidin-2-yl]amino]propyl]benzenesulfonamide
CID 11692895
N-(1-phenylpropan-2-yl)-4-propoxypyrimidin-2-amine
CID 115975024
4-N,4-N,5-trimethyl-2-N-[(2R)-1-pyridin-3-ylpropan-2-yl]pyrimidine-2,4-diamine
CID 95141969
tert-butyl N-[1-[3-[2-[[4-methyl-6-[methyl-(2-phenylpyrimidin-4-yl)amino]pyrimidin-2-yl]amino]propyl]phenyl]ethyl]carbamate
CID 91312407
5-fluoro-N-(2-fluorophenyl)-2-hydrazinyl-N-methylpyrimidin-4-amine
CID 80908250

Frequently Asked Questions

What is the IUPAC name of 2-N-[1-[3-(aminomethyl)phenyl]propan-2-yl]-4-N-[5-fluoro-2-(2-fluorophenyl)pyrimidin-4-yl]-4-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-[1-[3-(aminomethyl)phenyl]propan-2-yl]-4-N-[5-fluoro-2-(2-fluorophenyl)pyrimidin-4-yl]-4-N-methylpyrimidine-2,4-diamine (CID 58617521) is 2-N-[1-[3-(aminomethyl)phenyl]propan-2-yl]-4-N-[5-fluoro-2-(2-fluorophenyl)pyrimidin-4-yl]-4-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[1-[3-(aminomethyl)phenyl]propan-2-yl]-4-N-[5-fluoro-2-(2-fluorophenyl)pyrimidin-4-yl]-4-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[1-[3-(aminomethyl)phenyl]propan-2-yl]-4-N-[5-fluoro-2-(2-fluorophenyl)pyrimidin-4-yl]-4-N-methylpyrimidine-2,4-diamine is CC(Cc1cccc(CN)c1)Nc1nccc(N(C)c2nc(-c3ccccc3F)ncc2F)n1.
What is the InChIKey of 2-N-[1-[3-(aminomethyl)phenyl]propan-2-yl]-4-N-[5-fluoro-2-(2-fluorophenyl)pyrimidin-4-yl]-4-N-methylpyrimidine-2,4-diamine?
The InChIKey is DSKINTQBEJQGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N7/c1-16(12-17-6-5-7-18(13-17)14-28)31-25-29-11-10-22(32-25)34(2)24-21(27)15-30-23(33-24)19-8-3-4-9-20(19)26/h3-11,13,15-16H,12,14,28H2,1-2H3,(H,29,31,32).
What are the key properties of 2-N-[1-[3-(aminomethyl)phenyl]propan-2-yl]-4-N-[5-fluoro-2-(2-fluorophenyl)pyrimidin-4-yl]-4-N-methylpyrimidine-2,4-diamine?
2-N-[1-[3-(aminomethyl)phenyl]propan-2-yl]-4-N-[5-fluoro-2-(2-fluorophenyl)pyrimidin-4-yl]-4-N-methylpyrimidine-2,4-diamine has a molecular weight of 461.52 g/mol, XLogP of 4.48, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-[3-(aminomethyl)phenyl]propan-2-yl]-4-N-[5-fluoro-2-(2-fluorophenyl)pyrimidin-4-yl]-4-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 58617521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).