2-N-[1-[3-(aminomethyl)phenyl]propan-2-yl]-4-N-methyl-4-N-(2-phenylpyrimidin-4-yl)pyrimidine-2,4-diamine

C25H27N7 — CID 72999657

IUPAC2-N-[1-[3-(aminomethyl)phenyl]propan-2-yl]-4-N-methyl-4-N-(2-phenylpyrimidin-4-yl)pyrimidine-2,4-diamine
SMILESCC(Cc1cccc(CN)c1)Nc1nccc(N(C)c2ccnc(-c3ccccc3)n2)n1
InChIInChI=1S/C25H27N7/c1-18(15-19-7-6-8-20(16-19)17-26)29-25-28-14-12-23(31-25)32(2)22-11-13-27-24(30-22)21-9-4-3-5-10-21/h3-14,16,18H,15,17,26H2,1-2H3,(H,28,29,31)
InChIKeyHSXDJKLOAUQACS-UHFFFAOYSA-N
MW425.54 g/mol
LogP4.20
Rot. Bonds8

About 2-N-[1-[3-(aminomethyl)phenyl]propan-2-yl]-4-N-methyl-4-N-(2-phenylpyrimidin-4-yl)pyrimidine-2,4-diamine

2-N-[1-[3-(aminomethyl)phenyl]propan-2-yl]-4-N-methyl-4-N-(2-phenylpyrimidin-4-yl)pyrimidine-2,4-diamine (PubChem CID 72999657) has the molecular formula C25H27N7 and a molecular weight of 425.54 g/mol. Its IUPAC name is 2-N-[1-[3-(aminomethyl)phenyl]propan-2-yl]-4-N-methyl-4-N-(2-phenylpyrimidin-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[1-[3-(aminomethyl)phenyl]propan-2-yl]-4-N-methyl-4-N-(2-phenylpyrimidin-4-yl)pyrimidine-2,4-diamine
PubChem CID72999657
Molecular FormulaC25H27N7
Molecular Weight425.54 g/mol
Exact Mass425.23
IUPAC Name2-N-[1-[3-(aminomethyl)phenyl]propan-2-yl]-4-N-methyl-4-N-(2-phenylpyrimidin-4-yl)pyrimidine-2,4-diamine
SMILESCC(Cc1cccc(CN)c1)Nc1nccc(N(C)c2ccnc(-c3ccccc3)n2)n1
InChIInChI=1S/C25H27N7/c1-18(15-19-7-6-8-20(16-19)17-26)29-25-28-14-12-23(31-25)32(2)22-11-13-27-24(30-22)21-9-4-3-5-10-21/h3-14,16,18H,15,17,26H2,1-2H3,(H,28,29,31)
InChIKeyHSXDJKLOAUQACS-UHFFFAOYSA-N
XLogP4.20
TPSA92.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 54.20
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
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
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
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
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
2-N-[2-(2-chlorophenyl)ethyl]-4-N-methyl-4-N-(2-phenylpyrimidin-4-yl)pyrimidine-2,4-diamine
CID 11553475
2-N-[2-(dimethylamino)-2-pyridin-3-ylethyl]-4-N-methyl-4-N-(2-phenylpyrimidin-4-yl)pyrimidine-2,4-diamine
CID 58617470
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
(3S)-4-methyl-3-[[4-[methyl-(2-phenylpyrimidin-4-yl)amino]pyrimidin-2-yl]amino]-1-morpholin-4-ylpentan-1-one
CID 58617483
ethyl 4-[[2-[[(2S)-1-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propan-2-yl]amino]pyrimidin-4-yl]amino]-2-phenylpyrimidine-5-carboxylate
CID 86604143
N-(1-phenylpropan-2-yl)-4-propoxypyrimidin-2-amine
CID 115975024
2-[[1-[3-(aminomethyl)phenyl]propan-2-ylamino]-pyrimidin-4-ylamino]-3-methyl-6-phenylpyrimidin-4-one
CID 11316654

Frequently Asked Questions

What is the IUPAC name of 2-N-[1-[3-(aminomethyl)phenyl]propan-2-yl]-4-N-methyl-4-N-(2-phenylpyrimidin-4-yl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[1-[3-(aminomethyl)phenyl]propan-2-yl]-4-N-methyl-4-N-(2-phenylpyrimidin-4-yl)pyrimidine-2,4-diamine (CID 72999657) is 2-N-[1-[3-(aminomethyl)phenyl]propan-2-yl]-4-N-methyl-4-N-(2-phenylpyrimidin-4-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[1-[3-(aminomethyl)phenyl]propan-2-yl]-4-N-methyl-4-N-(2-phenylpyrimidin-4-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[1-[3-(aminomethyl)phenyl]propan-2-yl]-4-N-methyl-4-N-(2-phenylpyrimidin-4-yl)pyrimidine-2,4-diamine is CC(Cc1cccc(CN)c1)Nc1nccc(N(C)c2ccnc(-c3ccccc3)n2)n1.
What is the InChIKey of 2-N-[1-[3-(aminomethyl)phenyl]propan-2-yl]-4-N-methyl-4-N-(2-phenylpyrimidin-4-yl)pyrimidine-2,4-diamine?
The InChIKey is HSXDJKLOAUQACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7/c1-18(15-19-7-6-8-20(16-19)17-26)29-25-28-14-12-23(31-25)32(2)22-11-13-27-24(30-22)21-9-4-3-5-10-21/h3-14,16,18H,15,17,26H2,1-2H3,(H,28,29,31).
What are the key properties of 2-N-[1-[3-(aminomethyl)phenyl]propan-2-yl]-4-N-methyl-4-N-(2-phenylpyrimidin-4-yl)pyrimidine-2,4-diamine?
2-N-[1-[3-(aminomethyl)phenyl]propan-2-yl]-4-N-methyl-4-N-(2-phenylpyrimidin-4-yl)pyrimidine-2,4-diamine has a molecular weight of 425.54 g/mol, XLogP of 4.20, 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-methyl-4-N-(2-phenylpyrimidin-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 72999657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).