6-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-N-[(2S)-4-phenylbutan-2-yl]pyrimidine-2,4-diamine

C22H28N6 — CID 124976944

IUPAC6-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-N-[(2S)-4-phenylbutan-2-yl]pyrimidine-2,4-diamine
SMILESC[C@@H](CCc1ccccc1)Nc1cc(-c2c3c(nn2C)CCCC3)nc(N)n1
InChIInChI=1S/C22H28N6/c1-15(12-13-16-8-4-3-5-9-16)24-20-14-19(25-22(23)26-20)21-17-10-6-7-11-18(17)27-28(21)2/h3-5,8-9,14-15H,6-7,10-13H2,1-2H3,(H3,23,24,25,26)/t15-/m0/s1
InChIKeyLIYXSCZFGXPUDL-HNNXBMFYSA-N
MW376.51 g/mol
LogP3.77
Rot. Bonds6

About 6-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-N-[(2S)-4-phenylbutan-2-yl]pyrimidine-2,4-diamine

6-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-N-[(2S)-4-phenylbutan-2-yl]pyrimidine-2,4-diamine (PubChem CID 124976944) has the molecular formula C22H28N6 and a molecular weight of 376.51 g/mol. Its IUPAC name is 6-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-N-[(2S)-4-phenylbutan-2-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-N-[(2S)-4-phenylbutan-2-yl]pyrimidine-2,4-diamine
PubChem CID124976944
Molecular FormulaC22H28N6
Molecular Weight376.51 g/mol
Exact Mass376.24
IUPAC Name6-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-N-[(2S)-4-phenylbutan-2-yl]pyrimidine-2,4-diamine
SMILESC[C@@H](CCc1ccccc1)Nc1cc(-c2c3c(nn2C)CCCC3)nc(N)n1
InChIInChI=1S/C22H28N6/c1-15(12-13-16-8-4-3-5-9-16)24-20-14-19(25-22(23)26-20)21-17-10-6-7-11-18(17)27-28(21)2/h3-5,8-9,14-15H,6-7,10-13H2,1-2H3,(H3,23,24,25,26)/t15-/m0/s1
InChIKeyLIYXSCZFGXPUDL-HNNXBMFYSA-N
XLogP3.77
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.51
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-(3,5-dimethylphenyl)-4-N-(4-phenylbutan-2-yl)pyrimidine-2,4-diamine
CID 174933873
6-hydrazinyl-N-(4-phenylbutan-2-yl)pyridin-2-amine
CID 80903512
4-phenyl-N-(2-pyrrolidin-1-ylethyl)butan-2-amine
CID 43181589
ethane;6-methyl-2-N-[(2R)-4-phenylbutan-2-yl]-1,3,5-triazine-2,4-diamine
CID 91072276
N-(4-phenylbutan-2-yl)quinoxalin-2-amine
CID 60716412
2-ethyl-6-N-methyl-4-N-(4-phenylbutan-2-yl)pyrimidine-4,6-diamine
CID 80940320
2-N-methyl-6-N-(4-phenylbutan-2-yl)pyridine-2,6-diamine
CID 80811958
N-[2-(2-methylpyrazol-3-yl)ethyl]-4-phenylbutan-2-amine
CID 104693843
2,5-dimethyl-N-(4-phenylbutan-2-yl)aniline
CID 43094637
4,4-diphenyl-N-(4-phenylbutan-2-yl)butan-1-amine
CID 10316304
1-N-(1,2,3,4-tetrahydroacridin-9-yl)butane-1,3-diamine
CID 141278271
N-[(2R)-4-phenylbutan-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 100704780

Frequently Asked Questions

What is the IUPAC name of 6-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-N-[(2S)-4-phenylbutan-2-yl]pyrimidine-2,4-diamine?
The IUPAC name of 6-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-N-[(2S)-4-phenylbutan-2-yl]pyrimidine-2,4-diamine (CID 124976944) is 6-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-N-[(2S)-4-phenylbutan-2-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-N-[(2S)-4-phenylbutan-2-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-N-[(2S)-4-phenylbutan-2-yl]pyrimidine-2,4-diamine is C[C@@H](CCc1ccccc1)Nc1cc(-c2c3c(nn2C)CCCC3)nc(N)n1.
What is the InChIKey of 6-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-N-[(2S)-4-phenylbutan-2-yl]pyrimidine-2,4-diamine?
The InChIKey is LIYXSCZFGXPUDL-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H28N6/c1-15(12-13-16-8-4-3-5-9-16)24-20-14-19(25-22(23)26-20)21-17-10-6-7-11-18(17)27-28(21)2/h3-5,8-9,14-15H,6-7,10-13H2,1-2H3,(H3,23,24,25,26)/t15-/m0/s1.
What are the key properties of 6-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-N-[(2S)-4-phenylbutan-2-yl]pyrimidine-2,4-diamine?
6-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-N-[(2S)-4-phenylbutan-2-yl]pyrimidine-2,4-diamine has a molecular weight of 376.51 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-N-[(2S)-4-phenylbutan-2-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 124976944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).