1-[[4-[4-[2-chloro-3-[5-[(2-hydroxypropylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-3-methyl-2-pyridinyl]-2-methoxyphenyl]methylamino]propan-2-ol

C33H39ClN4O4 — CID 174186760

About 1-[[4-[4-[2-chloro-3-[5-[(2-hydroxypropylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-3-methyl-2-pyridinyl]-2-methoxyphenyl]methylamino]propan-2-ol

1-[[4-[4-[2-chloro-3-[5-[(2-hydroxypropylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-3-methyl-2-pyridinyl]-2-methoxyphenyl]methylamino]propan-2-ol (PubChem CID 174186760) has the molecular formula C33H39ClN4O4 and a molecular weight of 591.15 g/mol. Its IUPAC name is 1-[[4-[4-[2-chloro-3-[5-[(2-hydroxypropylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-3-methyl-2-pyridinyl]-2-methoxyphenyl]methylamino]propan-2-ol.

Molecular Properties

• Compound Name: 1-[[4-[4-[2-chloro-3-[5-[(2-hydroxypropylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-3-methyl-2-pyridinyl]-2-methoxyphenyl]methylamino]propan-2-ol
• PubChem CID: 174186760
• Molecular Formula: C33H39ClN4O4
• Molecular Weight: 591.15 g/mol
• Exact Mass: 590.27
• IUPAC Name: 1-[[4-[4-[2-chloro-3-[5-[(2-hydroxypropylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-3-methyl-2-pyridinyl]-2-methoxyphenyl]methylamino]propan-2-ol
• SMILES: COc1cc(-c2nccc(-c3cccc(-c4ccc(CNCC(C)O)c(OC)n4)c3Cl)c2C)ccc1CNCC(C)O
• InChI: InChI=1S/C33H39ClN4O4/c1-20(39)16-35-18-24-10-9-23(15-30(24)41-4)32-22(3)26(13-14-37-32)27-7-6-8-28(31(27)34)29-12-11-25(33(38-29)42-5)19-36-17-21(2)40/h6-15,20-21,35-36,39-40H,16-19H2,1-5H3
• InChIKey: NLFFERPHEVKKDD-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 108.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.15
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-[2-chloro-3-[5-[(2-hydroxypropylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-3-methyl-2-pyridinyl]-2-methoxyphenyl]methylamino]propan-2-ol?

The IUPAC name of 1-[[4-[4-[2-chloro-3-[5-[(2-hydroxypropylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-3-methyl-2-pyridinyl]-2-methoxyphenyl]methylamino]propan-2-ol (CID 174186760) is 1-[[4-[4-[2-chloro-3-[5-[(2-hydroxypropylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-3-methyl-2-pyridinyl]-2-methoxyphenyl]methylamino]propan-2-ol.

What is the SMILES notation for 1-[[4-[4-[2-chloro-3-[5-[(2-hydroxypropylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-3-methyl-2-pyridinyl]-2-methoxyphenyl]methylamino]propan-2-ol?

The canonical SMILES for 1-[[4-[4-[2-chloro-3-[5-[(2-hydroxypropylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-3-methyl-2-pyridinyl]-2-methoxyphenyl]methylamino]propan-2-ol is COc1cc(-c2nccc(-c3cccc(-c4ccc(CNCC(C)O)c(OC)n4)c3Cl)c2C)ccc1CNCC(C)O.

What is the InChIKey of 1-[[4-[4-[2-chloro-3-[5-[(2-hydroxypropylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-3-methyl-2-pyridinyl]-2-methoxyphenyl]methylamino]propan-2-ol?

The InChIKey is NLFFERPHEVKKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39ClN4O4/c1-20(39)16-35-18-24-10-9-23(15-30(24)41-4)32-22(3)26(13-14-37-32)27-7-6-8-28(31(27)34)29-12-11-25(33(38-29)42-5)19-36-17-21(2)40/h6-15,20-21,35-36,39-40H,16-19H2,1-5H3.

What are the key properties of 1-[[4-[4-[2-chloro-3-[5-[(2-hydroxypropylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-3-methyl-2-pyridinyl]-2-methoxyphenyl]methylamino]propan-2-ol?

1-[[4-[4-[2-chloro-3-[5-[(2-hydroxypropylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-3-methyl-2-pyridinyl]-2-methoxyphenyl]methylamino]propan-2-ol has a molecular weight of 591.15 g/mol, XLogP of 5.40, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[4-[2-chloro-3-[5-[(2-hydroxypropylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-3-methyl-2-pyridinyl]-2-methoxyphenyl]methylamino]propan-2-ol is sourced from PubChem (CID 174186760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).