4-[4-(aminomethyl)-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl 3-[2-methyl-4-(2-methylpyrimidin-4-yl)phenyl]propanoate;1-methylpyrazol-4-amine;hydrochloride

C39H50ClN11O2 — CID 158284489

IUPAC4-[4-(aminomethyl)-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl 3-[2-methyl-4-(2-methylpyrimidin-4-yl)phenyl]propanoate;1-methylpyrazol-4-amine;hydrochloride
SMILESCc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CN.Cc1nccc(-c2ccc(CCC(=O)OC(C)(C)C)c(C)c2)n1.Cl.Cn1cc(N)cn1
InChIInChI=1S/C19H24N2O2.C16H18N6.C4H7N3.ClH/c1-13-12-16(17-10-11-20-14(2)21-17)7-6-15(13)8-9-18(22)23-19(3,4)5;1-11-7-12(3-4-13(11)8-17)15-5-6-18-16(21-15)20-14-9-19-22(2)10-14;1-7-3-4(5)2-6-7;/h6-7,10-12H,8-9H2,1-5H3;3-7,9-10H,8,17H2,1-2H3,(H,18,20,21);2-3H,5H2,1H3;1H
InChIKeyDTWGHAFGUZMCDN-UHFFFAOYSA-N
MW740.36 g/mol
LogP6.85
Rot. Bonds8

About 4-[4-(aminomethyl)-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl 3-[2-methyl-4-(2-methylpyrimidin-4-yl)phenyl]propanoate;1-methylpyrazol-4-amine;hydrochloride

4-[4-(aminomethyl)-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl 3-[2-methyl-4-(2-methylpyrimidin-4-yl)phenyl]propanoate;1-methylpyrazol-4-amine;hydrochloride (PubChem CID 158284489) has the molecular formula C39H50ClN11O2 and a molecular weight of 740.36 g/mol. Its IUPAC name is 4-[4-(aminomethyl)-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl 3-[2-methyl-4-(2-methylpyrimidin-4-yl)phenyl]propanoate;1-methylpyrazol-4-amine;hydrochloride.

Molecular Properties

Compound Name4-[4-(aminomethyl)-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl 3-[2-methyl-4-(2-methylpyrimidin-4-yl)phenyl]propanoate;1-methylpyrazol-4-amine;hydrochloride
PubChem CID158284489
Molecular FormulaC39H50ClN11O2
Molecular Weight740.36 g/mol
Exact Mass739.38
IUPAC Name4-[4-(aminomethyl)-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl 3-[2-methyl-4-(2-methylpyrimidin-4-yl)phenyl]propanoate;1-methylpyrazol-4-amine;hydrochloride
SMILESCc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CN.Cc1nccc(-c2ccc(CCC(=O)OC(C)(C)C)c(C)c2)n1.Cl.Cn1cc(N)cn1
InChIInChI=1S/C19H24N2O2.C16H18N6.C4H7N3.ClH/c1-13-12-16(17-10-11-20-14(2)21-17)7-6-15(13)8-9-18(22)23-19(3,4)5;1-11-7-12(3-4-13(11)8-17)15-5-6-18-16(21-15)20-14-9-19-22(2)10-14;1-7-3-4(5)2-6-7;/h6-7,10-12H,8-9H2,1-5H3;3-7,9-10H,8,17H2,1-2H3,(H,18,20,21);2-3H,5H2,1H3;1H
InChIKeyDTWGHAFGUZMCDN-UHFFFAOYSA-N
XLogP6.85
TPSA177.57 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500740.36
LogP ≤ 56.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 4-[4-(aminomethyl)-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl 3-[2-methyl-4-(2-methylpyrimidin-4-yl)phenyl]propanoate;1-methylpyrazol-4-amine;hydrochloride with MolForge

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Related Compounds

4-[4-(aminomethyl)-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-[4-(trifluoromethyl)piperidin-1-yl]propan-1-one;4-(trifluoromethyl)piperidine
CID 160237065
Tert-butyl 5-[2-[3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]phenyl]pyrimidin-5-yl]pentanoate
CID 58289755
Tert-butyl 3-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]propanoate
CID 58529373
Tert-butyl 4-[7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate
CID 68065149
Tert-butyl 4-[7-amino-6-ethenyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate
CID 68065986
tert-Butyl 4-(4-((4-(2-(2-methoxy-2-oxoethyl)phenethyl)-5-methylpyrimidin-2-yl)amino)-1H-pyrazol-1-yl)piperidine-1-carboxylate
CID 86712730
tert-butyl 7-[2-[3-[[6-ethyl-1-methyl-2-(1-methylpyrazol-4-yl)-6,7,8,9-tetrahydro-5H-pyrazino[2,3-b]azepin-1-ium-7-yl]methyl]phenyl]pyrimidin-5-yl]heptanoate
CID 90960519
6-Cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-[3-ethyl-4-(pyrazol-1-ylmethyl)phenyl]ethyl]oxane-2,4-dione
CID 91216825
Methyl 4-[4-[[4-[3-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate
CID 118139494
Methyl 4-[4-[[4-[4-[[(1-tert-butylpyrazole-4-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate
CID 118139737
Methyl 4-(4-((4-(4-(aminomethyl)-3-methylphenyl)pyrimidin-2-yl)amino)-1H-pyrazol-1-yl)cyclohexane-1-carboxylate
CID 122646762
1-[4-[4-[[4-[4-(Aminomethyl)-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexyl]-3-methoxypropan-1-one
CID 134421024

Frequently Asked Questions

What is the IUPAC name of 4-[4-(aminomethyl)-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl 3-[2-methyl-4-(2-methylpyrimidin-4-yl)phenyl]propanoate;1-methylpyrazol-4-amine;hydrochloride?
The IUPAC name of 4-[4-(aminomethyl)-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl 3-[2-methyl-4-(2-methylpyrimidin-4-yl)phenyl]propanoate;1-methylpyrazol-4-amine;hydrochloride (CID 158284489) is 4-[4-(aminomethyl)-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl 3-[2-methyl-4-(2-methylpyrimidin-4-yl)phenyl]propanoate;1-methylpyrazol-4-amine;hydrochloride.
What is the SMILES notation for 4-[4-(aminomethyl)-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl 3-[2-methyl-4-(2-methylpyrimidin-4-yl)phenyl]propanoate;1-methylpyrazol-4-amine;hydrochloride?
The canonical SMILES for 4-[4-(aminomethyl)-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl 3-[2-methyl-4-(2-methylpyrimidin-4-yl)phenyl]propanoate;1-methylpyrazol-4-amine;hydrochloride is Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CN.Cc1nccc(-c2ccc(CCC(=O)OC(C)(C)C)c(C)c2)n1.Cl.Cn1cc(N)cn1.
What is the InChIKey of 4-[4-(aminomethyl)-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl 3-[2-methyl-4-(2-methylpyrimidin-4-yl)phenyl]propanoate;1-methylpyrazol-4-amine;hydrochloride?
The InChIKey is DTWGHAFGUZMCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2.C16H18N6.C4H7N3.ClH/c1-13-12-16(17-10-11-20-14(2)21-17)7-6-15(13)8-9-18(22)23-19(3,4)5;1-11-7-12(3-4-13(11)8-17)15-5-6-18-16(21-15)20-14-9-19-22(2)10-14;1-7-3-4(5)2-6-7;/h6-7,10-12H,8-9H2,1-5H3;3-7,9-10H,8,17H2,1-2H3,(H,18,20,21);2-3H,5H2,1H3;1H.
What are the key properties of 4-[4-(aminomethyl)-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl 3-[2-methyl-4-(2-methylpyrimidin-4-yl)phenyl]propanoate;1-methylpyrazol-4-amine;hydrochloride?
4-[4-(aminomethyl)-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl 3-[2-methyl-4-(2-methylpyrimidin-4-yl)phenyl]propanoate;1-methylpyrazol-4-amine;hydrochloride has a molecular weight of 740.36 g/mol, XLogP of 6.85, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(aminomethyl)-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl 3-[2-methyl-4-(2-methylpyrimidin-4-yl)phenyl]propanoate;1-methylpyrazol-4-amine;hydrochloride is sourced from PubChem (CID 158284489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).