[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

IUPAC[2-chloro-5-[[2-[N-[(4-methoxyphenyl)methyl]-3,5-dimorpholin-4-ylanilino]pyrimidin-4-yl]amino]-6-methyl-3-pyridinyl]methanol
SMILESCOc1ccc(CN(c2cc(N3CCOCC3)cc(N3CCOCC3)c2)c2nccc(Nc3cc(CO)c(Cl)nc3C)n2)cc1
InChIInChI=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)
InChIKeyKJWVSZVAZIJDGF-UHFFFAOYSA-N
MW632.17 g/mol
LogP5.09
Rot. Bonds10

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 CID86628072
Molecular FormulaC33H38ClN7O4
Molecular Weight632.17 g/mol
Exact Mass631.27
IUPAC Name[2-chloro-5-[[2-[N-[(4-methoxyphenyl)methyl]-3,5-dimorpholin-4-ylanilino]pyrimidin-4-yl]amino]-6-methyl-3-pyridinyl]methanol
SMILESCOc1ccc(CN(c2cc(N3CCOCC3)cc(N3CCOCC3)c2)c2nccc(Nc3cc(CO)c(Cl)nc3C)n2)cc1
InChIInChI=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)
InChIKeyKJWVSZVAZIJDGF-UHFFFAOYSA-N
XLogP5.09
TPSA108.34 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500632.17
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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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).