2-methyl-5-[[2-(4-morpholin-4-ylanilino)-5-phenylmethoxypyrimidin-4-yl]amino]phenol

C28H29N5O3 — CID 155551857

IUPAC2-methyl-5-[[2-(4-morpholin-4-ylanilino)-5-phenylmethoxypyrimidin-4-yl]amino]phenol
SMILESCc1ccc(Nc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2OCc2ccccc2)cc1O
InChIInChI=1S/C28H29N5O3/c1-20-7-8-23(17-25(20)34)30-27-26(36-19-21-5-3-2-4-6-21)18-29-28(32-27)31-22-9-11-24(12-10-22)33-13-15-35-16-14-33/h2-12,17-18,34H,13-16,19H2,1H3,(H2,29,30,31,32)
InChIKeyPBLSPGUUUHQVLE-UHFFFAOYSA-N
MW483.57 g/mol
LogP5.39
Rot. Bonds8

About 2-methyl-5-[[2-(4-morpholin-4-ylanilino)-5-phenylmethoxypyrimidin-4-yl]amino]phenol

2-methyl-5-[[2-(4-morpholin-4-ylanilino)-5-phenylmethoxypyrimidin-4-yl]amino]phenol (PubChem CID 155551857) has the molecular formula C28H29N5O3 and a molecular weight of 483.57 g/mol. Its IUPAC name is 2-methyl-5-[[2-(4-morpholin-4-ylanilino)-5-phenylmethoxypyrimidin-4-yl]amino]phenol.

Molecular Properties

Compound Name2-methyl-5-[[2-(4-morpholin-4-ylanilino)-5-phenylmethoxypyrimidin-4-yl]amino]phenol
PubChem CID155551857
Molecular FormulaC28H29N5O3
Molecular Weight483.57 g/mol
Exact Mass483.23
IUPAC Name2-methyl-5-[[2-(4-morpholin-4-ylanilino)-5-phenylmethoxypyrimidin-4-yl]amino]phenol
SMILESCc1ccc(Nc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2OCc2ccccc2)cc1O
InChIInChI=1S/C28H29N5O3/c1-20-7-8-23(17-25(20)34)30-27-26(36-19-21-5-3-2-4-6-21)18-29-28(32-27)31-22-9-11-24(12-10-22)33-13-15-35-16-14-33/h2-12,17-18,34H,13-16,19H2,1H3,(H2,29,30,31,32)
InChIKeyPBLSPGUUUHQVLE-UHFFFAOYSA-N
XLogP5.39
TPSA91.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.57
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[2-(4-morpholin-4-ylanilino)-5-phenylmethoxypyrimidin-4-yl]amino]phenol?
The IUPAC name of 2-methyl-5-[[2-(4-morpholin-4-ylanilino)-5-phenylmethoxypyrimidin-4-yl]amino]phenol (CID 155551857) is 2-methyl-5-[[2-(4-morpholin-4-ylanilino)-5-phenylmethoxypyrimidin-4-yl]amino]phenol.
What is the SMILES notation for 2-methyl-5-[[2-(4-morpholin-4-ylanilino)-5-phenylmethoxypyrimidin-4-yl]amino]phenol?
The canonical SMILES for 2-methyl-5-[[2-(4-morpholin-4-ylanilino)-5-phenylmethoxypyrimidin-4-yl]amino]phenol is Cc1ccc(Nc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2OCc2ccccc2)cc1O.
What is the InChIKey of 2-methyl-5-[[2-(4-morpholin-4-ylanilino)-5-phenylmethoxypyrimidin-4-yl]amino]phenol?
The InChIKey is PBLSPGUUUHQVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O3/c1-20-7-8-23(17-25(20)34)30-27-26(36-19-21-5-3-2-4-6-21)18-29-28(32-27)31-22-9-11-24(12-10-22)33-13-15-35-16-14-33/h2-12,17-18,34H,13-16,19H2,1H3,(H2,29,30,31,32).
What are the key properties of 2-methyl-5-[[2-(4-morpholin-4-ylanilino)-5-phenylmethoxypyrimidin-4-yl]amino]phenol?
2-methyl-5-[[2-(4-morpholin-4-ylanilino)-5-phenylmethoxypyrimidin-4-yl]amino]phenol has a molecular weight of 483.57 g/mol, XLogP of 5.39, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[2-(4-morpholin-4-ylanilino)-5-phenylmethoxypyrimidin-4-yl]amino]phenol is sourced from PubChem (CID 155551857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).