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

C29H38N6O4 — CID 25015556

IUPAC[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-(2-methoxyethyl)amino]-4-methylphenyl]methanol
SMILESCOCCN(c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1)c1cc(CO)ccc1C
InChIInChI=1S/C29H38N6O4/c1-22-3-4-23(21-36)17-27(22)35(11-12-37-2)28-5-6-30-29(32-28)31-24-18-25(33-7-13-38-14-8-33)20-26(19-24)34-9-15-39-16-10-34/h3-6,17-20,36H,7-16,21H2,1-2H3,(H,30,31,32)
InChIKeyHVLNVFOAUCUYQK-UHFFFAOYSA-N
MW534.66 g/mol
LogP3.48
Rot. Bonds10

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

[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-(2-methoxyethyl)amino]-4-methylphenyl]methanol (PubChem CID 25015556) has the molecular formula C29H38N6O4 and a molecular weight of 534.66 g/mol. Its IUPAC name is [3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-(2-methoxyethyl)amino]-4-methylphenyl]methanol.

Molecular Properties

Compound Name[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-(2-methoxyethyl)amino]-4-methylphenyl]methanol
PubChem CID25015556
Molecular FormulaC29H38N6O4
Molecular Weight534.66 g/mol
Exact Mass534.30
IUPAC Name[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-(2-methoxyethyl)amino]-4-methylphenyl]methanol
SMILESCOCCN(c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1)c1cc(CO)ccc1C
InChIInChI=1S/C29H38N6O4/c1-22-3-4-23(21-36)17-27(22)35(11-12-37-2)28-5-6-30-29(32-28)31-24-18-25(33-7-13-38-14-8-33)20-26(19-24)34-9-15-39-16-10-34/h3-6,17-20,36H,7-16,21H2,1-2H3,(H,30,31,32)
InChIKeyHVLNVFOAUCUYQK-UHFFFAOYSA-N
XLogP3.48
TPSA95.45 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.66
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-(2-methoxyethyl)amino]-4-methylphenyl]methanol with MolForge

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Related Compounds

[4-Methyl-3-[methyl-[2-[(3-methylsulfonyl-5-morpholin-4-yl-phenyl)amino]pyrimidin-4-yl]amino]phenyl]methanol
CID 25014511
(3-((2-(3,5-Dimorpholinophenylamino)pyrimidin-4-yl)(methyl)amino)-4-methylphenyl)methanol
CID 24894017
{4-Methyl-3-[(1-methylethyl)(2-{[3-(methylsulfonyl)-5-morpholin-4-ylphenyl]amino}pyrimidin-4-YL)amino]phenyl}methanol
CID 25014684
(3-((2-(3-Methoxy-5-morpholinophenylamino)pyrimidin-4-yl)(methyl)amino)-4-methylphenyl)methanol
CID 25014596
(3-((2-(3-(2-Methoxyethoxy)-5-morpholinophenylamino)pyrimidin-4-yl)(methyl)amino)-4-methylphenyl)methanol
CID 25014598
(3-((2-(3,5-Dimorpholinophenylamino)pyrimidin-4-yl)(methyl)amino)phenyl)methanol
CID 25014844
(3-((2-(3,5-Dimorpholinophenylamino)pyrimidin-4-yl)(methyl)amino)-5-methoxyphenyl)methanol
CID 25015026
(4-methyl-3-(methyl(2-(3-morpholino-5-(tetrahydro-2H-pyran-4-yloxy)phenylamino)pyrimidin-4-yl)amino)phenyl)methanol
CID 25015411
(3-(4-((5-(Hydroxymethyl)-2-methylphenyl)(methyl)amino)pyrimidin-2-ylamino)-5-morpholinophenyl)(morpholino)methanone
CID 25015412
(4-Methyl-3-(methyl(2-(3-morpholino-5-(1,4-oxazepan-4-yl)phenylamino)pyrimidin-4-yl)amino)phenyl)methanol
CID 25015691
(4-Methyl-3-(methyl(2-(3-(4-methylpiperazin-1-yl)-5-morpholinophenylamino)pyrimidin-4-yl)amino)phenyl)methanol
CID 25015692
(4-Methyl-3-(methyl(2-(3-morpholino-5-(pyrrolidin-1-yl)phenylamino)pyrimidin-4-yl)amino)phenyl)methanol
CID 25015693

Frequently Asked Questions

What is the IUPAC name of [3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-(2-methoxyethyl)amino]-4-methylphenyl]methanol?
The IUPAC name of [3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-(2-methoxyethyl)amino]-4-methylphenyl]methanol (CID 25015556) is [3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-(2-methoxyethyl)amino]-4-methylphenyl]methanol.
What is the SMILES notation for [3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-(2-methoxyethyl)amino]-4-methylphenyl]methanol?
The canonical SMILES for [3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-(2-methoxyethyl)amino]-4-methylphenyl]methanol is COCCN(c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1)c1cc(CO)ccc1C.
What is the InChIKey of [3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-(2-methoxyethyl)amino]-4-methylphenyl]methanol?
The InChIKey is HVLNVFOAUCUYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O4/c1-22-3-4-23(21-36)17-27(22)35(11-12-37-2)28-5-6-30-29(32-28)31-24-18-25(33-7-13-38-14-8-33)20-26(19-24)34-9-15-39-16-10-34/h3-6,17-20,36H,7-16,21H2,1-2H3,(H,30,31,32).
What are the key properties of [3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-(2-methoxyethyl)amino]-4-methylphenyl]methanol?
[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-(2-methoxyethyl)amino]-4-methylphenyl]methanol has a molecular weight of 534.66 g/mol, XLogP of 3.48, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-(2-methoxyethyl)amino]-4-methylphenyl]methanol is sourced from PubChem (CID 25015556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).