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

C34H40ClN7O4 — CID 86628071

IUPAC[2-chloro-5-[[2-[N-[(4-methoxyphenyl)methyl]-3,5-dimorpholin-4-ylanilino]pyrimidin-4-yl]-methylamino]-6-methyl-3-pyridinyl]methanol
SMILESCOc1ccc(CN(c2cc(N3CCOCC3)cc(N3CCOCC3)c2)c2nccc(N(C)c3cc(CO)c(Cl)nc3C)n2)cc1
InChIInChI=1S/C34H40ClN7O4/c1-24-31(18-26(23-43)33(35)37-24)39(2)32-8-9-36-34(38-32)42(22-25-4-6-30(44-3)7-5-25)29-20-27(40-10-14-45-15-11-40)19-28(21-29)41-12-16-46-17-13-41/h4-9,18-21,43H,10-17,22-23H2,1-3H3
InChIKeyLCYDHIQHYLTFDU-UHFFFAOYSA-N
MW646.19 g/mol
LogP5.11
Rot. Bonds10

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

[2-chloro-5-[[2-[N-[(4-methoxyphenyl)methyl]-3,5-dimorpholin-4-ylanilino]pyrimidin-4-yl]-methylamino]-6-methyl-3-pyridinyl]methanol (PubChem CID 86628071) has the molecular formula C34H40ClN7O4 and a molecular weight of 646.19 g/mol. Its IUPAC name is [2-chloro-5-[[2-[N-[(4-methoxyphenyl)methyl]-3,5-dimorpholin-4-ylanilino]pyrimidin-4-yl]-methylamino]-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]-methylamino]-6-methyl-3-pyridinyl]methanol
PubChem CID86628071
Molecular FormulaC34H40ClN7O4
Molecular Weight646.19 g/mol
Exact Mass645.28
IUPAC Name[2-chloro-5-[[2-[N-[(4-methoxyphenyl)methyl]-3,5-dimorpholin-4-ylanilino]pyrimidin-4-yl]-methylamino]-6-methyl-3-pyridinyl]methanol
SMILESCOc1ccc(CN(c2cc(N3CCOCC3)cc(N3CCOCC3)c2)c2nccc(N(C)c3cc(CO)c(Cl)nc3C)n2)cc1
InChIInChI=1S/C34H40ClN7O4/c1-24-31(18-26(23-43)33(35)37-24)39(2)32-8-9-36-34(38-32)42(22-25-4-6-30(44-3)7-5-25)29-20-27(40-10-14-45-15-11-40)19-28(21-29)41-12-16-46-17-13-41/h4-9,18-21,43H,10-17,22-23H2,1-3H3
InChIKeyLCYDHIQHYLTFDU-UHFFFAOYSA-N
XLogP5.11
TPSA99.55 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500646.19
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Related Compounds

2-[4-[6-[(4-methoxyphenyl)methyl]-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanol
CID 127041882
US11773078, Example 60
CID 146241218
US11773078, Example 52
CID 146241096
US11773078, Example 138
CID 146241642
2-[4-[6-[5-(4-Methoxyphenyl)-3-pyridinyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]ethanol
CID 3612804
(5-(2,4-Dimorpholinylpyrido[4,3-d]pyrimidin-7-yl)-2-methoxyphenyl) methanol
CID 73775758
4-[2-(4-Methoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]morpholine
CID 76313939
4-[4-[(2R)-2-methyl-4-[3-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]morpholine
CID 57761155
4-[4-[(2R)-4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]morpholine
CID 57761364
4-[4-[(2R)-2-methyl-4-(3-methylpyridin-2-yl)piperazin-1-yl]-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]morpholine
CID 57761471
4-[4-(3-Chloro-4-fluorophenyl)-6-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]pyrimidin-2-yl]morpholine
CID 57761577
4-[6-(2,5-Difluoro-4-methoxyphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]morpholine
CID 57761737

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]-methylamino]-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]-methylamino]-6-methyl-3-pyridinyl]methanol (CID 86628071) is [2-chloro-5-[[2-[N-[(4-methoxyphenyl)methyl]-3,5-dimorpholin-4-ylanilino]pyrimidin-4-yl]-methylamino]-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]-methylamino]-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]-methylamino]-6-methyl-3-pyridinyl]methanol is COc1ccc(CN(c2cc(N3CCOCC3)cc(N3CCOCC3)c2)c2nccc(N(C)c3cc(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]-methylamino]-6-methyl-3-pyridinyl]methanol?
The InChIKey is LCYDHIQHYLTFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40ClN7O4/c1-24-31(18-26(23-43)33(35)37-24)39(2)32-8-9-36-34(38-32)42(22-25-4-6-30(44-3)7-5-25)29-20-27(40-10-14-45-15-11-40)19-28(21-29)41-12-16-46-17-13-41/h4-9,18-21,43H,10-17,22-23H2,1-3H3.
What are the key properties of [2-chloro-5-[[2-[N-[(4-methoxyphenyl)methyl]-3,5-dimorpholin-4-ylanilino]pyrimidin-4-yl]-methylamino]-6-methyl-3-pyridinyl]methanol?
[2-chloro-5-[[2-[N-[(4-methoxyphenyl)methyl]-3,5-dimorpholin-4-ylanilino]pyrimidin-4-yl]-methylamino]-6-methyl-3-pyridinyl]methanol has a molecular weight of 646.19 g/mol, XLogP of 5.11, 10 rotatable bonds, 1 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]-methylamino]-6-methyl-3-pyridinyl]methanol is sourced from PubChem (CID 86628071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).