4-[4-(aminomethyl)-3-methylphenyl]-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-amine;tert-butyl N-[[2-methyl-4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]carbamate;methane

C48H66N14O2 — CID 157434571

IUPAC4-[4-(aminomethyl)-3-methylphenyl]-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-amine;tert-butyl N-[[2-methyl-4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]carbamate;methane
SMILESC.Cc1cc(-c2ccnc(Nc3cnn(C4CCN(C)CC4)c3)n2)ccc1CN.Cc1cc(-c2ccnc(Nc3cnn(C4CCN(C)CC4)c3)n2)ccc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C26H35N7O2.C21H27N7.CH4/c1-18-14-19(6-7-20(18)15-28-25(34)35-26(2,3)4)23-8-11-27-24(31-23)30-21-16-29-33(17-21)22-9-12-32(5)13-10-22;1-15-11-16(3-4-17(15)12-22)20-5-8-23-21(26-20)25-18-13-24-28(14-18)19-6-9-27(2)10-7-19;/h6-8,11,14,16-17,22H,9-10,12-13,15H2,1-5H3,(H,28,34)(H,27,30,31);3-5,8,11,13-14,19H,6-7,9-10,12,22H2,1-2H3,(H,23,25,26);1H4
InChIKeyBQYDZESTHZLAJX-UHFFFAOYSA-N
MW871.15 g/mol
LogP8.44
Rot. Bonds11

About 4-[4-(aminomethyl)-3-methylphenyl]-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-amine;tert-butyl N-[[2-methyl-4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]carbamate;methane

4-[4-(aminomethyl)-3-methylphenyl]-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-amine;tert-butyl N-[[2-methyl-4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]carbamate;methane (PubChem CID 157434571) has the molecular formula C48H66N14O2 and a molecular weight of 871.15 g/mol. Its IUPAC name is 4-[4-(aminomethyl)-3-methylphenyl]-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-amine;tert-butyl N-[[2-methyl-4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]carbamate;methane.

Molecular Properties

Compound Name4-[4-(aminomethyl)-3-methylphenyl]-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-amine;tert-butyl N-[[2-methyl-4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]carbamate;methane
PubChem CID157434571
Molecular FormulaC48H66N14O2
Molecular Weight871.15 g/mol
Exact Mass870.55
IUPAC Name4-[4-(aminomethyl)-3-methylphenyl]-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-amine;tert-butyl N-[[2-methyl-4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]carbamate;methane
SMILESC.Cc1cc(-c2ccnc(Nc3cnn(C4CCN(C)CC4)c3)n2)ccc1CN.Cc1cc(-c2ccnc(Nc3cnn(C4CCN(C)CC4)c3)n2)ccc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C26H35N7O2.C21H27N7.CH4/c1-18-14-19(6-7-20(18)15-28-25(34)35-26(2,3)4)23-8-11-27-24(31-23)30-21-16-29-33(17-21)22-9-12-32(5)13-10-22;1-15-11-16(3-4-17(15)12-22)20-5-8-23-21(26-20)25-18-13-24-28(14-18)19-6-9-27(2)10-7-19;/h6-8,11,14,16-17,22H,9-10,12-13,15H2,1-5H3,(H,28,34)(H,27,30,31);3-5,8,11,13-14,19H,6-7,9-10,12,22H2,1-2H3,(H,23,25,26);1H4
InChIKeyBQYDZESTHZLAJX-UHFFFAOYSA-N
XLogP8.44
TPSA182.09 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500871.15
LogP ≤ 58.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze 4-[4-(aminomethyl)-3-methylphenyl]-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-amine;tert-butyl N-[[2-methyl-4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]carbamate;methane with MolForge

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Related Compounds

3-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]pyrrolidine-1-carboxamide
CID 118139435
N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-ylpyrrolidine-1-carboxamide
CID 118139808
(3S)-3-tert-butyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]pyrrolidine-1-carboxamide
CID 166634307
4-(2,2-Dimethylpropyl)-1-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-one
CID 168278348
1-[[2-Methyl-4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one
CID 140749049
1-[4-[4-[[8-Methyl-9-[(2-methylphenyl)methyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone
CID 68059995
1-[4-[4-[[8-Methyl-9-[4-(1-propan-2-ylpyrazol-4-yl)phenyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone
CID 89708806
1-[4-[4-[[8-Methyl-9-[4-(1-methylpyrazol-4-yl)phenyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone
CID 89708984
4-Ethyl-1-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-one
CID 168292819
4-(2,2-Dimethylpropyl)-1-[[2-methyl-4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-one
CID 168294699
US10023570, Example 506
CID 126752988
US11168090, Example 105
CID 135252897

Frequently Asked Questions

What is the IUPAC name of 4-[4-(aminomethyl)-3-methylphenyl]-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-amine;tert-butyl N-[[2-methyl-4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]carbamate;methane?
The IUPAC name of 4-[4-(aminomethyl)-3-methylphenyl]-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-amine;tert-butyl N-[[2-methyl-4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]carbamate;methane (CID 157434571) is 4-[4-(aminomethyl)-3-methylphenyl]-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-amine;tert-butyl N-[[2-methyl-4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]carbamate;methane.
What is the SMILES notation for 4-[4-(aminomethyl)-3-methylphenyl]-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-amine;tert-butyl N-[[2-methyl-4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]carbamate;methane?
The canonical SMILES for 4-[4-(aminomethyl)-3-methylphenyl]-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-amine;tert-butyl N-[[2-methyl-4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]carbamate;methane is C.Cc1cc(-c2ccnc(Nc3cnn(C4CCN(C)CC4)c3)n2)ccc1CN.Cc1cc(-c2ccnc(Nc3cnn(C4CCN(C)CC4)c3)n2)ccc1CNC(=O)OC(C)(C)C.
What is the InChIKey of 4-[4-(aminomethyl)-3-methylphenyl]-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-amine;tert-butyl N-[[2-methyl-4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]carbamate;methane?
The InChIKey is BQYDZESTHZLAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N7O2.C21H27N7.CH4/c1-18-14-19(6-7-20(18)15-28-25(34)35-26(2,3)4)23-8-11-27-24(31-23)30-21-16-29-33(17-21)22-9-12-32(5)13-10-22;1-15-11-16(3-4-17(15)12-22)20-5-8-23-21(26-20)25-18-13-24-28(14-18)19-6-9-27(2)10-7-19;/h6-8,11,14,16-17,22H,9-10,12-13,15H2,1-5H3,(H,28,34)(H,27,30,31);3-5,8,11,13-14,19H,6-7,9-10,12,22H2,1-2H3,(H,23,25,26);1H4.
What are the key properties of 4-[4-(aminomethyl)-3-methylphenyl]-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-amine;tert-butyl N-[[2-methyl-4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]carbamate;methane?
4-[4-(aminomethyl)-3-methylphenyl]-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-amine;tert-butyl N-[[2-methyl-4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]carbamate;methane has a molecular weight of 871.15 g/mol, XLogP of 8.44, 11 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(aminomethyl)-3-methylphenyl]-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-amine;tert-butyl N-[[2-methyl-4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]carbamate;methane is sourced from PubChem (CID 157434571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).