[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'}

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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]-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).