2-[[4-[6-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-5-methoxypyrimidin-4-yl]-2-methoxyphenyl]methylamino]ethanol

C30H34ClN5O5 — CID 170696903

About 2-[[4-[6-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-5-methoxypyrimidin-4-yl]-2-methoxyphenyl]methylamino]ethanol

2-[[4-[6-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-5-methoxypyrimidin-4-yl]-2-methoxyphenyl]methylamino]ethanol (PubChem CID 170696903) has the molecular formula C30H34ClN5O5 and a molecular weight of 580.09 g/mol. Its IUPAC name is 2-[[4-[6-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-5-methoxypyrimidin-4-yl]-2-methoxyphenyl]methylamino]ethanol.

Molecular Properties

• Compound Name: 2-[[4-[6-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-5-methoxypyrimidin-4-yl]-2-methoxyphenyl]methylamino]ethanol
• PubChem CID: 170696903
• Molecular Formula: C30H34ClN5O5
• Molecular Weight: 580.09 g/mol
• Exact Mass: 579.22
• IUPAC Name: 2-[[4-[6-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-5-methoxypyrimidin-4-yl]-2-methoxyphenyl]methylamino]ethanol
• SMILES: COc1cc(-c2ncnc(-c3cccc(-c4ccc(CNCCO)c(OC)n4)c3Cl)c2OC)ccc1CNCCO
• InChI: InChI=1S/C30H34ClN5O5/c1-39-25-15-19(7-8-20(25)16-32-11-13-37)27-29(40-2)28(35-18-34-27)23-6-4-5-22(26(23)31)24-10-9-21(17-33-12-14-38)30(36-24)41-3/h4-10,15,18,32-33,37-38H,11-14,16-17H2,1-3H3
• InChIKey: QFAVQRYJDHVINU-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 130.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.09
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-5-methoxypyrimidin-4-yl]-2-methoxyphenyl]methylamino]ethanol?

The IUPAC name of 2-[[4-[6-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-5-methoxypyrimidin-4-yl]-2-methoxyphenyl]methylamino]ethanol (CID 170696903) is 2-[[4-[6-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-5-methoxypyrimidin-4-yl]-2-methoxyphenyl]methylamino]ethanol.

What is the SMILES notation for 2-[[4-[6-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-5-methoxypyrimidin-4-yl]-2-methoxyphenyl]methylamino]ethanol?

The canonical SMILES for 2-[[4-[6-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-5-methoxypyrimidin-4-yl]-2-methoxyphenyl]methylamino]ethanol is COc1cc(-c2ncnc(-c3cccc(-c4ccc(CNCCO)c(OC)n4)c3Cl)c2OC)ccc1CNCCO.

What is the InChIKey of 2-[[4-[6-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-5-methoxypyrimidin-4-yl]-2-methoxyphenyl]methylamino]ethanol?

The InChIKey is QFAVQRYJDHVINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN5O5/c1-39-25-15-19(7-8-20(25)16-32-11-13-37)27-29(40-2)28(35-18-34-27)23-6-4-5-22(26(23)31)24-10-9-21(17-33-12-14-38)30(36-24)41-3/h4-10,15,18,32-33,37-38H,11-14,16-17H2,1-3H3.

What are the key properties of 2-[[4-[6-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-5-methoxypyrimidin-4-yl]-2-methoxyphenyl]methylamino]ethanol?

2-[[4-[6-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-5-methoxypyrimidin-4-yl]-2-methoxyphenyl]methylamino]ethanol has a molecular weight of 580.09 g/mol, XLogP of 3.72, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-5-methoxypyrimidin-4-yl]-2-methoxyphenyl]methylamino]ethanol is sourced from PubChem (CID 170696903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).