[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]-4-methylphenyl]methanol

C27H34N6O3 — CID 24894017

IUPAC[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]-4-methylphenyl]methanol
SMILESCc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1
InChIInChI=1S/C27H34N6O3/c1-20-3-4-21(19-34)15-25(20)31(2)26-5-6-28-27(30-26)29-22-16-23(32-7-11-35-12-8-32)18-24(17-22)33-9-13-36-14-10-33/h3-6,15-18,34H,7-14,19H2,1-2H3,(H,28,29,30)
InChIKeyBUHNODQEWUMKMH-UHFFFAOYSA-N
MW490.61 g/mol
LogP3.46
Rot. Bonds7

About [3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]-4-methylphenyl]methanol

[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]-4-methylphenyl]methanol (PubChem CID 24894017) has the molecular formula C27H34N6O3 and a molecular weight of 490.61 g/mol. Its IUPAC name is [3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]-4-methylphenyl]methanol.

Molecular Properties

Compound Name[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]-4-methylphenyl]methanol
PubChem CID24894017
Molecular FormulaC27H34N6O3
Molecular Weight490.61 g/mol
Exact Mass490.27
IUPAC Name[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]-4-methylphenyl]methanol
SMILESCc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1
InChIInChI=1S/C27H34N6O3/c1-20-3-4-21(19-34)15-25(20)31(2)26-5-6-28-27(30-26)29-22-16-23(32-7-11-35-12-8-32)18-24(17-22)33-9-13-36-14-10-33/h3-6,15-18,34H,7-14,19H2,1-2H3,(H,28,29,30)
InChIKeyBUHNODQEWUMKMH-UHFFFAOYSA-N
XLogP3.46
TPSA86.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]-4-methylphenyl]methanol?
The IUPAC name of [3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]-4-methylphenyl]methanol (CID 24894017) is [3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]-4-methylphenyl]methanol.
What is the SMILES notation for [3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]-4-methylphenyl]methanol?
The canonical SMILES for [3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]-4-methylphenyl]methanol is Cc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1.
What is the InChIKey of [3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]-4-methylphenyl]methanol?
The InChIKey is BUHNODQEWUMKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O3/c1-20-3-4-21(19-34)15-25(20)31(2)26-5-6-28-27(30-26)29-22-16-23(32-7-11-35-12-8-32)18-24(17-22)33-9-13-36-14-10-33/h3-6,15-18,34H,7-14,19H2,1-2H3,(H,28,29,30).
What are the key properties of [3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]-4-methylphenyl]methanol?
[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]-4-methylphenyl]methanol has a molecular weight of 490.61 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]-4-methylphenyl]methanol is sourced from PubChem (CID 24894017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).