[2-chloro-5-[[2-[N-[(4-methoxyphenyl)methyl]-3,5-dimorpholin-4-ylanilino]pyrimidin-4-yl]amino]-6-methyl-3-pyridinyl]methanol

C33H38ClN7O4 — CID 86628072

About [2-chloro-5-[[2-[N-[(4-methoxyphenyl)methyl]-3,5-dimorpholin-4-ylanilino]pyrimidin-4-yl]amino]-6-methyl-3-pyridinyl]methanol

[2-chloro-5-[[2-[N-[(4-methoxyphenyl)methyl]-3,5-dimorpholin-4-ylanilino]pyrimidin-4-yl]amino]-6-methyl-3-pyridinyl]methanol (PubChem CID 86628072) has the molecular formula C33H38ClN7O4 and a molecular weight of 632.17 g/mol. Its IUPAC name is [2-chloro-5-[[2-[N-[(4-methoxyphenyl)methyl]-3,5-dimorpholin-4-ylanilino]pyrimidin-4-yl]amino]-6-methyl-3-pyridinyl]methanol.

Molecular Properties

• Compound Name: [2-chloro-5-[[2-[N-[(4-methoxyphenyl)methyl]-3,5-dimorpholin-4-ylanilino]pyrimidin-4-yl]amino]-6-methyl-3-pyridinyl]methanol
• PubChem CID: 86628072
• Molecular Formula: C33H38ClN7O4
• Molecular Weight: 632.17 g/mol
• Exact Mass: 631.27
• IUPAC Name: [2-chloro-5-[[2-[N-[(4-methoxyphenyl)methyl]-3,5-dimorpholin-4-ylanilino]pyrimidin-4-yl]amino]-6-methyl-3-pyridinyl]methanol
• SMILES: COc1ccc(CN(c2cc(N3CCOCC3)cc(N3CCOCC3)c2)c2nccc(Nc3cc(CO)c(Cl)nc3C)n2)cc1
• InChI: InChI=1S/C33H38ClN7O4/c1-23-30(17-25(22-42)32(34)36-23)37-31-7-8-35-33(38-31)41(21-24-3-5-29(43-2)6-4-24)28-19-26(39-9-13-44-14-10-39)18-27(20-28)40-11-15-45-16-12-40/h3-8,17-20,42H,9-16,21-22H2,1-2H3,(H,35,37,38)
• InChIKey: KJWVSZVAZIJDGF-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 108.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	632.17
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-chloro-5-[[2-[N-[(4-methoxyphenyl)methyl]-3,5-dimorpholin-4-ylanilino]pyrimidin-4-yl]amino]-6-methyl-3-pyridinyl]methanol?

The IUPAC name of [2-chloro-5-[[2-[N-[(4-methoxyphenyl)methyl]-3,5-dimorpholin-4-ylanilino]pyrimidin-4-yl]amino]-6-methyl-3-pyridinyl]methanol (CID 86628072) is [2-chloro-5-[[2-[N-[(4-methoxyphenyl)methyl]-3,5-dimorpholin-4-ylanilino]pyrimidin-4-yl]amino]-6-methyl-3-pyridinyl]methanol.

What is the SMILES notation for [2-chloro-5-[[2-[N-[(4-methoxyphenyl)methyl]-3,5-dimorpholin-4-ylanilino]pyrimidin-4-yl]amino]-6-methyl-3-pyridinyl]methanol?

The canonical SMILES for [2-chloro-5-[[2-[N-[(4-methoxyphenyl)methyl]-3,5-dimorpholin-4-ylanilino]pyrimidin-4-yl]amino]-6-methyl-3-pyridinyl]methanol is COc1ccc(CN(c2cc(N3CCOCC3)cc(N3CCOCC3)c2)c2nccc(Nc3cc(CO)c(Cl)nc3C)n2)cc1.

What is the InChIKey of [2-chloro-5-[[2-[N-[(4-methoxyphenyl)methyl]-3,5-dimorpholin-4-ylanilino]pyrimidin-4-yl]amino]-6-methyl-3-pyridinyl]methanol?

The InChIKey is KJWVSZVAZIJDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClN7O4/c1-23-30(17-25(22-42)32(34)36-23)37-31-7-8-35-33(38-31)41(21-24-3-5-29(43-2)6-4-24)28-19-26(39-9-13-44-14-10-39)18-27(20-28)40-11-15-45-16-12-40/h3-8,17-20,42H,9-16,21-22H2,1-2H3,(H,35,37,38).

What are the key properties of [2-chloro-5-[[2-[N-[(4-methoxyphenyl)methyl]-3,5-dimorpholin-4-ylanilino]pyrimidin-4-yl]amino]-6-methyl-3-pyridinyl]methanol?

[2-chloro-5-[[2-[N-[(4-methoxyphenyl)methyl]-3,5-dimorpholin-4-ylanilino]pyrimidin-4-yl]amino]-6-methyl-3-pyridinyl]methanol has a molecular weight of 632.17 g/mol, XLogP of 5.09, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-5-[[2-[N-[(4-methoxyphenyl)methyl]-3,5-dimorpholin-4-ylanilino]pyrimidin-4-yl]amino]-6-methyl-3-pyridinyl]methanol is sourced from PubChem (CID 86628072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).