2-chloro-4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-(4-pyridin-3-ylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-(4-pyridin-4-ylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol

C82H87Cl3N10O3 — CID 159879129

About 2-chloro-4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-(4-pyridin-3-ylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-(4-pyridin-4-ylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol

2-chloro-4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-(4-pyridin-3-ylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-(4-pyridin-4-ylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol (PubChem CID 159879129) has the molecular formula C82H87Cl3N10O3 and a molecular weight of 1367.02 g/mol. Its IUPAC name is 2-chloro-4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-(4-pyridin-3-ylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-(4-pyridin-4-ylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol.

Molecular Properties

• Compound Name: 2-chloro-4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-(4-pyridin-3-ylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-(4-pyridin-4-ylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol
• PubChem CID: 159879129
• Molecular Formula: C82H87Cl3N10O3
• Molecular Weight: 1367.02 g/mol
• Exact Mass: 1364.60
• IUPAC Name: 2-chloro-4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-(4-pyridin-3-ylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-(4-pyridin-4-ylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol
• SMILES: CCN(Cc1cccc(-c2ccnc(CCCc3ccc(O)c(Cl)c3)n2)c1)C1CCNC1.Oc1ccc(CCCc2nccc(-c3cccc(CCCCc4cccnc4)c3)n2)cc1Cl.Oc1ccc(CCCc2nccc(-c3cccc(CCCCc4ccncc4)c3)n2)cc1Cl
• InChI: InChI=1S/2C28H28ClN3O.C26H31ClN4O/c29-25-19-22(13-14-27(25)33)9-4-12-28-31-17-15-26(32-28)24-11-3-8-21(18-24)6-1-2-7-23-10-5-16-30-20-23;29-25-20-23(11-12-27(25)33)8-4-10-28-31-18-15-26(32-28)24-9-3-7-22(19-24)6-2-1-5-21-13-16-30-17-14-21;1-2-31(22-11-13-28-17-22)18-20-6-3-7-21(15-20)24-12-14-29-26(30-24)8-4-5-19-9-10-25(32)23(27)16-19/h3,5,8,10-11,13-20,33H,1-2,4,6-7,9,12H2;3,7,9,11-20,33H,1-2,4-6,8,10H2;3,6-7,9-10,12,14-16,22,28,32H,2,4-5,8,11,13,17-18H2,1H3
• InChIKey: NTHMVEJRRDVAHL-UHFFFAOYSA-N
• XLogP: 18.14
• TPSA: 179.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 29
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1367.02
LogP ≤ 5	18.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-(4-pyridin-3-ylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-(4-pyridin-4-ylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol?

The IUPAC name of 2-chloro-4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-(4-pyridin-3-ylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-(4-pyridin-4-ylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol (CID 159879129) is 2-chloro-4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-(4-pyridin-3-ylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-(4-pyridin-4-ylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol.

What is the SMILES notation for 2-chloro-4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-(4-pyridin-3-ylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-(4-pyridin-4-ylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol?

The canonical SMILES for 2-chloro-4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-(4-pyridin-3-ylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-(4-pyridin-4-ylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol is CCN(Cc1cccc(-c2ccnc(CCCc3ccc(O)c(Cl)c3)n2)c1)C1CCNC1.Oc1ccc(CCCc2nccc(-c3cccc(CCCCc4cccnc4)c3)n2)cc1Cl.Oc1ccc(CCCc2nccc(-c3cccc(CCCCc4ccncc4)c3)n2)cc1Cl.

What is the InChIKey of 2-chloro-4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-(4-pyridin-3-ylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-(4-pyridin-4-ylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol?

The InChIKey is NTHMVEJRRDVAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H28ClN3O.C26H31ClN4O/c29-25-19-22(13-14-27(25)33)9-4-12-28-31-17-15-26(32-28)24-11-3-8-21(18-24)6-1-2-7-23-10-5-16-30-20-23;29-25-20-23(11-12-27(25)33)8-4-10-28-31-18-15-26(32-28)24-9-3-7-22(19-24)6-2-1-5-21-13-16-30-17-14-21;1-2-31(22-11-13-28-17-22)18-20-6-3-7-21(15-20)24-12-14-29-26(30-24)8-4-5-19-9-10-25(32)23(27)16-19/h3,5,8,10-11,13-20,33H,1-2,4,6-7,9,12H2;3,7,9,11-20,33H,1-2,4-6,8,10H2;3,6-7,9-10,12,14-16,22,28,32H,2,4-5,8,11,13,17-18H2,1H3.

What are the key properties of 2-chloro-4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-(4-pyridin-3-ylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-(4-pyridin-4-ylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol?

2-chloro-4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-(4-pyridin-3-ylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-(4-pyridin-4-ylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol has a molecular weight of 1367.02 g/mol, XLogP of 18.14, 29 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-(4-pyridin-3-ylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-(4-pyridin-4-ylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol is sourced from PubChem (CID 159879129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).