N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-2-methyl-N-propan-2-ylpyridine-3-carboxamide;2-[3-(3-chloro-4-methoxyphenyl)propyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-chloro-4-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]aniline

C81H92Cl3N13O3 — CID 159338948

About N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-2-methyl-N-propan-2-ylpyridine-3-carboxamide;2-[3-(3-chloro-4-methoxyphenyl)propyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-chloro-4-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]aniline

N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-2-methyl-N-propan-2-ylpyridine-3-carboxamide;2-[3-(3-chloro-4-methoxyphenyl)propyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-chloro-4-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]aniline (PubChem CID 159338948) has the molecular formula C81H92Cl3N13O3 and a molecular weight of 1402.07 g/mol. Its IUPAC name is N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-2-methyl-N-propan-2-ylpyridine-3-carboxamide;2-[3-(3-chloro-4-methoxyphenyl)propyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-chloro-4-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]aniline.

Molecular Properties

• Compound Name: N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-2-methyl-N-propan-2-ylpyridine-3-carboxamide;2-[3-(3-chloro-4-methoxyphenyl)propyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-chloro-4-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]aniline
• PubChem CID: 159338948
• Molecular Formula: C81H92Cl3N13O3
• Molecular Weight: 1402.07 g/mol
• Exact Mass: 1399.65
• IUPAC Name: N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-2-methyl-N-propan-2-ylpyridine-3-carboxamide;2-[3-(3-chloro-4-methoxyphenyl)propyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-chloro-4-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]aniline
• SMILES: COc1ccc(CCCc2nccc(-c3cccc(CN4CCNC[C@@H]4C)c3)n2)cc1Cl.C[C@H]1CNCCN1Cc1cccc(-c2ccnc(CCCc3ccc(N)c(Cl)c3)n2)c1.Cc1ncccc1C(=O)N(Cc1cccc(-c2ccnc(CCCc3ccc(O)c(Cl)c3)n2)c1)C(C)C
• InChI: InChI=1S/C30H31ClN4O2.C26H31ClN4O.C25H30ClN5/c1-20(2)35(30(37)25-10-6-15-32-21(25)3)19-23-8-4-9-24(17-23)27-14-16-33-29(34-27)11-5-7-22-12-13-28(36)26(31)18-22;1-19-17-28-13-14-31(19)18-21-6-3-7-22(15-21)24-11-12-29-26(30-24)8-4-5-20-9-10-25(32-2)23(27)16-20;1-18-16-28-12-13-31(18)17-20-5-2-6-21(14-20)24-10-11-29-25(30-24)7-3-4-19-8-9-23(27)22(26)15-19/h4,6,8-10,12-18,20,36H,5,7,11,19H2,1-3H3;3,6-7,9-12,15-16,19,28H,4-5,8,13-14,17-18H2,1-2H3;2,5-6,8-11,14-15,18,28H,3-4,7,12-13,16-17,27H2,1H3/t;19-;18-/m.00/s1
• InChIKey: LFWXYXSNSRDHMF-BHVOOPFKSA-N
• XLogP: 15.55
• TPSA: 196.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 24
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1402.07
LogP ≤ 5	15.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-2-methyl-N-propan-2-ylpyridine-3-carboxamide;2-[3-(3-chloro-4-methoxyphenyl)propyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-chloro-4-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]aniline?

The IUPAC name of N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-2-methyl-N-propan-2-ylpyridine-3-carboxamide;2-[3-(3-chloro-4-methoxyphenyl)propyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-chloro-4-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]aniline (CID 159338948) is N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-2-methyl-N-propan-2-ylpyridine-3-carboxamide;2-[3-(3-chloro-4-methoxyphenyl)propyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-chloro-4-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]aniline.

What is the SMILES notation for N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-2-methyl-N-propan-2-ylpyridine-3-carboxamide;2-[3-(3-chloro-4-methoxyphenyl)propyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-chloro-4-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]aniline?

The canonical SMILES for N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-2-methyl-N-propan-2-ylpyridine-3-carboxamide;2-[3-(3-chloro-4-methoxyphenyl)propyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-chloro-4-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]aniline is COc1ccc(CCCc2nccc(-c3cccc(CN4CCNC[C@@H]4C)c3)n2)cc1Cl.C[C@H]1CNCCN1Cc1cccc(-c2ccnc(CCCc3ccc(N)c(Cl)c3)n2)c1.Cc1ncccc1C(=O)N(Cc1cccc(-c2ccnc(CCCc3ccc(O)c(Cl)c3)n2)c1)C(C)C.

What is the InChIKey of N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-2-methyl-N-propan-2-ylpyridine-3-carboxamide;2-[3-(3-chloro-4-methoxyphenyl)propyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-chloro-4-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]aniline?

The InChIKey is LFWXYXSNSRDHMF-BHVOOPFKSA-N. The full InChI is InChI=1S/C30H31ClN4O2.C26H31ClN4O.C25H30ClN5/c1-20(2)35(30(37)25-10-6-15-32-21(25)3)19-23-8-4-9-24(17-23)27-14-16-33-29(34-27)11-5-7-22-12-13-28(36)26(31)18-22;1-19-17-28-13-14-31(19)18-21-6-3-7-22(15-21)24-11-12-29-26(30-24)8-4-5-20-9-10-25(32-2)23(27)16-20;1-18-16-28-12-13-31(18)17-20-5-2-6-21(14-20)24-10-11-29-25(30-24)7-3-4-19-8-9-23(27)22(26)15-19/h4,6,8-10,12-18,20,36H,5,7,11,19H2,1-3H3;3,6-7,9-12,15-16,19,28H,4-5,8,13-14,17-18H2,1-2H3;2,5-6,8-11,14-15,18,28H,3-4,7,12-13,16-17,27H2,1H3/t;19-;18-/m.00/s1.

What are the key properties of N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-2-methyl-N-propan-2-ylpyridine-3-carboxamide;2-[3-(3-chloro-4-methoxyphenyl)propyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-chloro-4-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]aniline?

N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-2-methyl-N-propan-2-ylpyridine-3-carboxamide;2-[3-(3-chloro-4-methoxyphenyl)propyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-chloro-4-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]aniline has a molecular weight of 1402.07 g/mol, XLogP of 15.55, 24 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-2-methyl-N-propan-2-ylpyridine-3-carboxamide;2-[3-(3-chloro-4-methoxyphenyl)propyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-chloro-4-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]aniline is sourced from PubChem (CID 159338948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).