3-amino-N-[3-(2-cyanopropan-2-yl)phenyl]-4-methylbenzamide;5-tert-butyl-N-[4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]pyridine-3-carboxamide;4-N-(4-methylpiperazin-1-yl)pyrimidine-4,6-diamine;propane

C55H71N17O2 — CID 143654140

About 3-amino-N-[3-(2-cyanopropan-2-yl)phenyl]-4-methylbenzamide;5-tert-butyl-N-[4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]pyridine-3-carboxamide;4-N-(4-methylpiperazin-1-yl)pyrimidine-4,6-diamine;propane

3-amino-N-[3-(2-cyanopropan-2-yl)phenyl]-4-methylbenzamide;5-tert-butyl-N-[4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]pyridine-3-carboxamide;4-N-(4-methylpiperazin-1-yl)pyrimidine-4,6-diamine;propane (PubChem CID 143654140) has the molecular formula C55H71N17O2 and a molecular weight of 1002.29 g/mol. Its IUPAC name is 3-amino-N-[3-(2-cyanopropan-2-yl)phenyl]-4-methylbenzamide;5-tert-butyl-N-[4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]pyridine-3-carboxamide;4-N-(4-methylpiperazin-1-yl)pyrimidine-4,6-diamine;propane.

Molecular Properties

• Compound Name: 3-amino-N-[3-(2-cyanopropan-2-yl)phenyl]-4-methylbenzamide;5-tert-butyl-N-[4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]pyridine-3-carboxamide;4-N-(4-methylpiperazin-1-yl)pyrimidine-4,6-diamine;propane
• PubChem CID: 143654140
• Molecular Formula: C55H71N17O2
• Molecular Weight: 1002.29 g/mol
• Exact Mass: 1001.60
• IUPAC Name: 3-amino-N-[3-(2-cyanopropan-2-yl)phenyl]-4-methylbenzamide;5-tert-butyl-N-[4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]pyridine-3-carboxamide;4-N-(4-methylpiperazin-1-yl)pyrimidine-4,6-diamine;propane
• SMILES: CCC.CN1CCN(Nc2cc(N)ncn2)CC1.CNc1cc(-n2nccc2Nc2cc(NC(=O)c3cncc(C(C)(C)C)c3)ccc2C)ncn1.Cc1ccc(C(=O)Nc2cccc(C(C)(C)C#N)c2)cc1N
• InChI: InChI=1S/C25H28N8O.C18H19N3O.C9H16N6.C3H8/c1-16-6-7-19(31-24(34)17-10-18(14-27-13-17)25(2,3)4)11-20(16)32-22-8-9-30-33(22)23-12-21(26-5)28-15-29-23;1-12-7-8-13(9-16(12)20)17(22)21-15-6-4-5-14(10-15)18(2,3)11-19;1-14-2-4-15(5-3-14)13-9-6-8(10)11-7-12-9;1-3-2/h6-15,32H,1-5H3,(H,31,34)(H,26,28,29);4-10H,20H2,1-3H3,(H,21,22);6-7H,2-5H2,1H3,(H3,10,11,12,13);3H2,1-2H3
• InChIKey: JBKKWQKUNNLFID-UHFFFAOYSA-N
• XLogP: 9.38
• TPSA: 258.87 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1002.29
LogP ≤ 5	9.38
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-(2-cyanopropan-2-yl)phenyl]-4-methylbenzamide;5-tert-butyl-N-[4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]pyridine-3-carboxamide;4-N-(4-methylpiperazin-1-yl)pyrimidine-4,6-diamine;propane?

The IUPAC name of 3-amino-N-[3-(2-cyanopropan-2-yl)phenyl]-4-methylbenzamide;5-tert-butyl-N-[4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]pyridine-3-carboxamide;4-N-(4-methylpiperazin-1-yl)pyrimidine-4,6-diamine;propane (CID 143654140) is 3-amino-N-[3-(2-cyanopropan-2-yl)phenyl]-4-methylbenzamide;5-tert-butyl-N-[4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]pyridine-3-carboxamide;4-N-(4-methylpiperazin-1-yl)pyrimidine-4,6-diamine;propane.

What is the SMILES notation for 3-amino-N-[3-(2-cyanopropan-2-yl)phenyl]-4-methylbenzamide;5-tert-butyl-N-[4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]pyridine-3-carboxamide;4-N-(4-methylpiperazin-1-yl)pyrimidine-4,6-diamine;propane?

The canonical SMILES for 3-amino-N-[3-(2-cyanopropan-2-yl)phenyl]-4-methylbenzamide;5-tert-butyl-N-[4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]pyridine-3-carboxamide;4-N-(4-methylpiperazin-1-yl)pyrimidine-4,6-diamine;propane is CCC.CN1CCN(Nc2cc(N)ncn2)CC1.CNc1cc(-n2nccc2Nc2cc(NC(=O)c3cncc(C(C)(C)C)c3)ccc2C)ncn1.Cc1ccc(C(=O)Nc2cccc(C(C)(C)C#N)c2)cc1N.

What is the InChIKey of 3-amino-N-[3-(2-cyanopropan-2-yl)phenyl]-4-methylbenzamide;5-tert-butyl-N-[4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]pyridine-3-carboxamide;4-N-(4-methylpiperazin-1-yl)pyrimidine-4,6-diamine;propane?

The InChIKey is JBKKWQKUNNLFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O.C18H19N3O.C9H16N6.C3H8/c1-16-6-7-19(31-24(34)17-10-18(14-27-13-17)25(2,3)4)11-20(16)32-22-8-9-30-33(22)23-12-21(26-5)28-15-29-23;1-12-7-8-13(9-16(12)20)17(22)21-15-6-4-5-14(10-15)18(2,3)11-19;1-14-2-4-15(5-3-14)13-9-6-8(10)11-7-12-9;1-3-2/h6-15,32H,1-5H3,(H,31,34)(H,26,28,29);4-10H,20H2,1-3H3,(H,21,22);6-7H,2-5H2,1H3,(H3,10,11,12,13);3H2,1-2H3.

What are the key properties of 3-amino-N-[3-(2-cyanopropan-2-yl)phenyl]-4-methylbenzamide;5-tert-butyl-N-[4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]pyridine-3-carboxamide;4-N-(4-methylpiperazin-1-yl)pyrimidine-4,6-diamine;propane?

3-amino-N-[3-(2-cyanopropan-2-yl)phenyl]-4-methylbenzamide;5-tert-butyl-N-[4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]pyridine-3-carboxamide;4-N-(4-methylpiperazin-1-yl)pyrimidine-4,6-diamine;propane has a molecular weight of 1002.29 g/mol, XLogP of 9.38, 11 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[3-(2-cyanopropan-2-yl)phenyl]-4-methylbenzamide;5-tert-butyl-N-[4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]pyridine-3-carboxamide;4-N-(4-methylpiperazin-1-yl)pyrimidine-4,6-diamine;propane is sourced from PubChem (CID 143654140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).