4-[4-(aminomethyl)-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;4-tert-butylpiperidine;1-(4-tert-butylpiperidin-1-yl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one

C52H73N13O — CID 160991777

IUPAC4-[4-(aminomethyl)-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;4-tert-butylpiperidine;1-(4-tert-butylpiperidin-1-yl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one
SMILESCC(C)(C)C1CCNCC1.Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CCC(=O)N1CCC(C(C)(C)C)CC1.Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CN
InChIInChI=1S/C27H36N6O.C16H18N6.C9H19N/c1-19-16-21(24-10-13-28-26(31-24)30-23-17-29-32(5)18-23)7-6-20(19)8-9-25(34)33-14-11-22(12-15-33)27(2,3)4;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;1-9(2,3)8-4-6-10-7-5-8/h6-7,10,13,16-18,22H,8-9,11-12,14-15H2,1-5H3,(H,28,30,31);3-7,9-10H,8,17H2,1-2H3,(H,18,20,21);8,10H,4-7H2,1-3H3
InChIKeyTUSKJAPDLAWXBP-UHFFFAOYSA-N
MW896.25 g/mol
LogP9.57
Rot. Bonds10

About 4-[4-(aminomethyl)-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;4-tert-butylpiperidine;1-(4-tert-butylpiperidin-1-yl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one

4-[4-(aminomethyl)-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;4-tert-butylpiperidine;1-(4-tert-butylpiperidin-1-yl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one (PubChem CID 160991777) has the molecular formula C52H73N13O and a molecular weight of 896.25 g/mol. Its IUPAC name is 4-[4-(aminomethyl)-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;4-tert-butylpiperidine;1-(4-tert-butylpiperidin-1-yl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one.

Molecular Properties

Compound Name4-[4-(aminomethyl)-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;4-tert-butylpiperidine;1-(4-tert-butylpiperidin-1-yl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one
PubChem CID160991777
Molecular FormulaC52H73N13O
Molecular Weight896.25 g/mol
Exact Mass895.61
IUPAC Name4-[4-(aminomethyl)-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;4-tert-butylpiperidine;1-(4-tert-butylpiperidin-1-yl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one
SMILESCC(C)(C)C1CCNCC1.Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CCC(=O)N1CCC(C(C)(C)C)CC1.Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CN
InChIInChI=1S/C27H36N6O.C16H18N6.C9H19N/c1-19-16-21(24-10-13-28-26(31-24)30-23-17-29-32(5)18-23)7-6-20(19)8-9-25(34)33-14-11-22(12-15-33)27(2,3)4;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;1-9(2,3)8-4-6-10-7-5-8/h6-7,10,13,16-18,22H,8-9,11-12,14-15H2,1-5H3,(H,28,30,31);3-7,9-10H,8,17H2,1-2H3,(H,18,20,21);8,10H,4-7H2,1-3H3
InChIKeyTUSKJAPDLAWXBP-UHFFFAOYSA-N
XLogP9.57
TPSA169.62 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500896.25
LogP ≤ 59.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 4-[4-(aminomethyl)-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;4-tert-butylpiperidine;1-(4-tert-butylpiperidin-1-yl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one 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
5-(tert-butyl)-4-methyl-N-(2-(2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-4H-1,2,4-triazole-3-carboxamide
CID 135355927
Vustanaciclib
CID 155282305
(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-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one
CID 118139756
US11098041, Example 15
CID 121249963
N-ethyl-4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]triazolo[4,5-c]pyridin-6-yl]-3-methylbenzamide
CID 137643188
N-ethyl-4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]triazolo[4,5-c]pyridin-6-yl]-2-methylbenzamide
CID 137659062
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-[(5,8-Dimethyl-9-phenyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl)amino]pyrazol-1-yl]piperidin-1-yl]ethanone
CID 56602725

Frequently Asked Questions

What is the IUPAC name of 4-[4-(aminomethyl)-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;4-tert-butylpiperidine;1-(4-tert-butylpiperidin-1-yl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one?
The IUPAC name of 4-[4-(aminomethyl)-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;4-tert-butylpiperidine;1-(4-tert-butylpiperidin-1-yl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one (CID 160991777) is 4-[4-(aminomethyl)-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;4-tert-butylpiperidine;1-(4-tert-butylpiperidin-1-yl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one.
What is the SMILES notation for 4-[4-(aminomethyl)-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;4-tert-butylpiperidine;1-(4-tert-butylpiperidin-1-yl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one?
The canonical SMILES for 4-[4-(aminomethyl)-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;4-tert-butylpiperidine;1-(4-tert-butylpiperidin-1-yl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one is CC(C)(C)C1CCNCC1.Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CCC(=O)N1CCC(C(C)(C)C)CC1.Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CN.
What is the InChIKey of 4-[4-(aminomethyl)-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;4-tert-butylpiperidine;1-(4-tert-butylpiperidin-1-yl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one?
The InChIKey is TUSKJAPDLAWXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O.C16H18N6.C9H19N/c1-19-16-21(24-10-13-28-26(31-24)30-23-17-29-32(5)18-23)7-6-20(19)8-9-25(34)33-14-11-22(12-15-33)27(2,3)4;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;1-9(2,3)8-4-6-10-7-5-8/h6-7,10,13,16-18,22H,8-9,11-12,14-15H2,1-5H3,(H,28,30,31);3-7,9-10H,8,17H2,1-2H3,(H,18,20,21);8,10H,4-7H2,1-3H3.
What are the key properties of 4-[4-(aminomethyl)-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;4-tert-butylpiperidine;1-(4-tert-butylpiperidin-1-yl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one?
4-[4-(aminomethyl)-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;4-tert-butylpiperidine;1-(4-tert-butylpiperidin-1-yl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one has a molecular weight of 896.25 g/mol, XLogP of 9.57, 10 rotatable bonds, 4 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;4-tert-butylpiperidine;1-(4-tert-butylpiperidin-1-yl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one is sourced from PubChem (CID 160991777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).