2-N,4-N-dimethyl-2-N-[4-[[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylamino]methyl]cyclohexyl]pyrimidine-2,4-diamine

C24H30F3N7 — CID 154455455

IUPAC2-N,4-N-dimethyl-2-N-[4-[[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylamino]methyl]cyclohexyl]pyrimidine-2,4-diamine
SMILESCNc1ccnc(N(C)C2CCC(CNCc3cn[nH]c3-c3ccc(C(F)(F)F)cc3)CC2)n1
InChIInChI=1S/C24H30F3N7/c1-28-21-11-12-30-23(32-21)34(2)20-9-3-16(4-10-20)13-29-14-18-15-31-33-22(18)17-5-7-19(8-6-17)24(25,26)27/h5-8,11-12,15-16,20,29H,3-4,9-10,13-14H2,1-2H3,(H,31,33)(H,28,30,32)
InChIKeyVEHDMEVSXGFPAB-UHFFFAOYSA-N
MW473.55 g/mol
LogP4.71
Rot. Bonds8

About 2-N,4-N-dimethyl-2-N-[4-[[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylamino]methyl]cyclohexyl]pyrimidine-2,4-diamine

2-N,4-N-dimethyl-2-N-[4-[[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylamino]methyl]cyclohexyl]pyrimidine-2,4-diamine (PubChem CID 154455455) has the molecular formula C24H30F3N7 and a molecular weight of 473.55 g/mol. Its IUPAC name is 2-N,4-N-dimethyl-2-N-[4-[[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylamino]methyl]cyclohexyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N,4-N-dimethyl-2-N-[4-[[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylamino]methyl]cyclohexyl]pyrimidine-2,4-diamine
PubChem CID154455455
Molecular FormulaC24H30F3N7
Molecular Weight473.55 g/mol
Exact Mass473.25
IUPAC Name2-N,4-N-dimethyl-2-N-[4-[[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylamino]methyl]cyclohexyl]pyrimidine-2,4-diamine
SMILESCNc1ccnc(N(C)C2CCC(CNCc3cn[nH]c3-c3ccc(C(F)(F)F)cc3)CC2)n1
InChIInChI=1S/C24H30F3N7/c1-28-21-11-12-30-23(32-21)34(2)20-9-3-16(4-10-20)13-29-14-18-15-31-33-22(18)17-5-7-19(8-6-17)24(25,26)27/h5-8,11-12,15-16,20,29H,3-4,9-10,13-14H2,1-2H3,(H,31,33)(H,28,30,32)
InChIKeyVEHDMEVSXGFPAB-UHFFFAOYSA-N
XLogP4.71
TPSA81.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-N,4-N-dimethyl-2-N-[4-[[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylamino]methyl]cyclohexyl]pyrimidine-2,4-diamine with MolForge

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Related Compounds

N-methyl-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]pyrrolidin-3-amine;hydrochloride
CID 120839609
4,6-dimethyl-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]pyridin-2-amine
CID 68723469
(2S)-1-[4-[[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylamino]methyl]piperidin-1-yl]propan-2-ol
CID 95272346
4-[[(5-pyridin-3-yl-1H-pyrazol-4-yl)methylamino]methyl]cyclohexan-1-ol
CID 106127229
N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
CID 94140110
N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-(oxan-3-yl)methanamine;hydrochloride
CID 56816245
1-[(3S)-1-ethylpyrrolidin-3-yl]-N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]methanamine
CID 94194229
(2S)-1-[4-[[(5-phenyl-1H-pyrazol-4-yl)methylamino]methyl]piperidin-1-yl]propan-2-ol
CID 95274104
6-[2-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylamino]methyl]pyrrolidin-1-yl]-N-methylpyrimidin-4-amine
CID 119127257
N-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethanamine
CID 79484566
2-methoxy-2-[1-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]azetidin-3-yl]acetic acid
CID 166295176
2-methyl-3-[methyl-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]amino]propanoic acid
CID 122047080

Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-dimethyl-2-N-[4-[[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylamino]methyl]cyclohexyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N,4-N-dimethyl-2-N-[4-[[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylamino]methyl]cyclohexyl]pyrimidine-2,4-diamine (CID 154455455) is 2-N,4-N-dimethyl-2-N-[4-[[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylamino]methyl]cyclohexyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N,4-N-dimethyl-2-N-[4-[[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylamino]methyl]cyclohexyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N,4-N-dimethyl-2-N-[4-[[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylamino]methyl]cyclohexyl]pyrimidine-2,4-diamine is CNc1ccnc(N(C)C2CCC(CNCc3cn[nH]c3-c3ccc(C(F)(F)F)cc3)CC2)n1.
What is the InChIKey of 2-N,4-N-dimethyl-2-N-[4-[[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylamino]methyl]cyclohexyl]pyrimidine-2,4-diamine?
The InChIKey is VEHDMEVSXGFPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N7/c1-28-21-11-12-30-23(32-21)34(2)20-9-3-16(4-10-20)13-29-14-18-15-31-33-22(18)17-5-7-19(8-6-17)24(25,26)27/h5-8,11-12,15-16,20,29H,3-4,9-10,13-14H2,1-2H3,(H,31,33)(H,28,30,32).
What are the key properties of 2-N,4-N-dimethyl-2-N-[4-[[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylamino]methyl]cyclohexyl]pyrimidine-2,4-diamine?
2-N,4-N-dimethyl-2-N-[4-[[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylamino]methyl]cyclohexyl]pyrimidine-2,4-diamine has a molecular weight of 473.55 g/mol, XLogP of 4.71, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-dimethyl-2-N-[4-[[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylamino]methyl]cyclohexyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 154455455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).