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

C29H30N8 — CID 143209404

IUPAC4-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
SMILESCC1=NC=CCN1c1cccc(C[C@H](C)Nc2nccc(N(C)c3ccnc(-c4ccccc4)n3)n2)c1
InChIInChI=1S/C29H30N8/c1-21(19-23-9-7-12-25(20-23)37-18-8-15-30-22(37)2)33-29-32-17-14-27(35-29)36(3)26-13-16-31-28(34-26)24-10-5-4-6-11-24/h4-17,20-21H,18-19H2,1-3H3,(H,32,33,35)/t21-/m0/s1
InChIKeyYXAAYDFRCOJTNO-NRFANRHFSA-N
MW490.62 g/mol
LogP5.50
Rot. Bonds8

About 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

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 (PubChem CID 143209404) has the molecular formula C29H30N8 and a molecular weight of 490.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID143209404
Molecular FormulaC29H30N8
Molecular Weight490.62 g/mol
Exact Mass490.26
IUPAC Name4-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
SMILESCC1=NC=CCN1c1cccc(C[C@H](C)Nc2nccc(N(C)c3ccnc(-c4ccccc4)n3)n2)c1
InChIInChI=1S/C29H30N8/c1-21(19-23-9-7-12-25(20-23)37-18-8-15-30-22(37)2)33-29-32-17-14-27(35-29)36(3)26-13-16-31-28(34-26)24-10-5-4-6-11-24/h4-17,20-21H,18-19H2,1-3H3,(H,32,33,35)/t21-/m0/s1
InChIKeyYXAAYDFRCOJTNO-NRFANRHFSA-N
XLogP5.50
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.62
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-N-[1-[3-(aminomethyl)phenyl]propan-2-yl]-4-N-methyl-4-N-(2-phenylpyrimidin-4-yl)pyrimidine-2,4-diamine
CID 72999657
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-(aminomethyl)phenyl]propan-2-yl]-4-N-[2-(2,4-difluorophenyl)pyrimidin-4-yl]-4-N-methylpyrimidine-2,4-diamine
CID 11641193
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-[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
(3S)-4-methyl-3-[[4-[methyl-(2-phenylpyrimidin-4-yl)amino]pyrimidin-2-yl]amino]-1-morpholin-4-ylpentan-1-one
CID 58617483
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
2-N-[2-(2-chlorophenyl)ethyl]-4-N-methyl-4-N-(2-phenylpyrimidin-4-yl)pyrimidine-2,4-diamine
CID 11553475
N-[(2S)-1-[3-[(1S)-1-aminoethyl]phenyl]propan-2-yl]-4-(7-phenyl-3,4-dihydro-2H-1,6-naphthyridin-1-yl)pyrimidin-2-amine
CID 11597883
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=NC=CCN1c1cccc(C[C@H](C)Nc2nccc(N(C)c3ccnc(-c4ccccc4)n3)n2)c1.
What is the InChIKey of 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?
The InChIKey is YXAAYDFRCOJTNO-NRFANRHFSA-N. The full InChI is InChI=1S/C29H30N8/c1-21(19-23-9-7-12-25(20-23)37-18-8-15-30-22(37)2)33-29-32-17-14-27(35-29)36(3)26-13-16-31-28(34-26)24-10-5-4-6-11-24/h4-17,20-21H,18-19H2,1-3H3,(H,32,33,35)/t21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 490.62 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143209404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).