[4-methyl-3-[methyl-[2-[3-morpholin-4-yl-5-(1,4-oxazepan-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanol

C28H36N6O3 — CID 25015691

IUPAC[4-methyl-3-[methyl-[2-[3-morpholin-4-yl-5-(1,4-oxazepan-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanol
SMILESCc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(N3CCCOCC3)cc(N3CCOCC3)c2)n1
InChIInChI=1S/C28H36N6O3/c1-21-4-5-22(20-35)16-26(21)32(2)27-6-7-29-28(31-27)30-23-17-24(33-8-3-12-36-13-9-33)19-25(18-23)34-10-14-37-15-11-34/h4-7,16-19,35H,3,8-15,20H2,1-2H3,(H,29,30,31)
InChIKeyYBAPRJNUZFLUMB-UHFFFAOYSA-N
MW504.64 g/mol
LogP3.85
Rot. Bonds7

About [4-methyl-3-[methyl-[2-[3-morpholin-4-yl-5-(1,4-oxazepan-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanol

[4-methyl-3-[methyl-[2-[3-morpholin-4-yl-5-(1,4-oxazepan-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanol (PubChem CID 25015691) has the molecular formula C28H36N6O3 and a molecular weight of 504.64 g/mol. Its IUPAC name is [4-methyl-3-[methyl-[2-[3-morpholin-4-yl-5-(1,4-oxazepan-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanol.

Molecular Properties

Compound Name[4-methyl-3-[methyl-[2-[3-morpholin-4-yl-5-(1,4-oxazepan-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanol
PubChem CID25015691
Molecular FormulaC28H36N6O3
Molecular Weight504.64 g/mol
Exact Mass504.28
IUPAC Name[4-methyl-3-[methyl-[2-[3-morpholin-4-yl-5-(1,4-oxazepan-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanol
SMILESCc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(N3CCCOCC3)cc(N3CCOCC3)c2)n1
InChIInChI=1S/C28H36N6O3/c1-21-4-5-22(20-35)16-26(21)32(2)27-6-7-29-28(31-27)30-23-17-24(33-8-3-12-36-13-9-33)19-25(18-23)34-10-14-37-15-11-34/h4-7,16-19,35H,3,8-15,20H2,1-2H3,(H,29,30,31)
InChIKeyYBAPRJNUZFLUMB-UHFFFAOYSA-N
XLogP3.85
TPSA86.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.64
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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
(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
(3-((2-(3,5-Dimorpholinophenylamino)pyrimidin-4-yl)(2-methoxyethyl)amino)-4-methylphenyl)methanol
CID 25015556
(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
(4-Methyl-3-(methyl(2-(3-morpholino-5-(piperidin-1-yl)phenylamino)pyrimidin-4-yl)amino)phenyl)methanol
CID 25015694

Frequently Asked Questions

What is the IUPAC name of [4-methyl-3-[methyl-[2-[3-morpholin-4-yl-5-(1,4-oxazepan-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanol?
The IUPAC name of [4-methyl-3-[methyl-[2-[3-morpholin-4-yl-5-(1,4-oxazepan-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanol (CID 25015691) is [4-methyl-3-[methyl-[2-[3-morpholin-4-yl-5-(1,4-oxazepan-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanol.
What is the SMILES notation for [4-methyl-3-[methyl-[2-[3-morpholin-4-yl-5-(1,4-oxazepan-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanol?
The canonical SMILES for [4-methyl-3-[methyl-[2-[3-morpholin-4-yl-5-(1,4-oxazepan-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanol is Cc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(N3CCCOCC3)cc(N3CCOCC3)c2)n1.
What is the InChIKey of [4-methyl-3-[methyl-[2-[3-morpholin-4-yl-5-(1,4-oxazepan-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanol?
The InChIKey is YBAPRJNUZFLUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O3/c1-21-4-5-22(20-35)16-26(21)32(2)27-6-7-29-28(31-27)30-23-17-24(33-8-3-12-36-13-9-33)19-25(18-23)34-10-14-37-15-11-34/h4-7,16-19,35H,3,8-15,20H2,1-2H3,(H,29,30,31).
What are the key properties of [4-methyl-3-[methyl-[2-[3-morpholin-4-yl-5-(1,4-oxazepan-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanol?
[4-methyl-3-[methyl-[2-[3-morpholin-4-yl-5-(1,4-oxazepan-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanol has a molecular weight of 504.64 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-3-[methyl-[2-[3-morpholin-4-yl-5-(1,4-oxazepan-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanol is sourced from PubChem (CID 25015691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).