[4-methyl-3-[methyl-[2-[3-morpholin-4-yl-5-(oxan-4-yloxy)anilino]pyrimidin-4-yl]amino]phenyl]methanol

C28H35N5O4 — CID 25015411

IUPAC[4-methyl-3-[methyl-[2-[3-morpholin-4-yl-5-(oxan-4-yloxy)anilino]pyrimidin-4-yl]amino]phenyl]methanol
SMILESCc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(OC3CCOCC3)cc(N3CCOCC3)c2)n1
InChIInChI=1S/C28H35N5O4/c1-20-3-4-21(19-34)15-26(20)32(2)27-5-8-29-28(31-27)30-22-16-23(33-9-13-36-14-10-33)18-25(17-22)37-24-6-11-35-12-7-24/h3-5,8,15-18,24,34H,6-7,9-14,19H2,1-2H3,(H,29,30,31)
InChIKeyJZUWYLAIKXLYOR-UHFFFAOYSA-N
MW505.62 g/mol
LogP4.18
Rot. Bonds8

About [4-methyl-3-[methyl-[2-[3-morpholin-4-yl-5-(oxan-4-yloxy)anilino]pyrimidin-4-yl]amino]phenyl]methanol

[4-methyl-3-[methyl-[2-[3-morpholin-4-yl-5-(oxan-4-yloxy)anilino]pyrimidin-4-yl]amino]phenyl]methanol (PubChem CID 25015411) has the molecular formula C28H35N5O4 and a molecular weight of 505.62 g/mol. Its IUPAC name is [4-methyl-3-[methyl-[2-[3-morpholin-4-yl-5-(oxan-4-yloxy)anilino]pyrimidin-4-yl]amino]phenyl]methanol.

Molecular Properties

Compound Name[4-methyl-3-[methyl-[2-[3-morpholin-4-yl-5-(oxan-4-yloxy)anilino]pyrimidin-4-yl]amino]phenyl]methanol
PubChem CID25015411
Molecular FormulaC28H35N5O4
Molecular Weight505.62 g/mol
Exact Mass505.27
IUPAC Name[4-methyl-3-[methyl-[2-[3-morpholin-4-yl-5-(oxan-4-yloxy)anilino]pyrimidin-4-yl]amino]phenyl]methanol
SMILESCc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(OC3CCOCC3)cc(N3CCOCC3)c2)n1
InChIInChI=1S/C28H35N5O4/c1-20-3-4-21(19-34)15-26(20)32(2)27-5-8-29-28(31-27)30-22-16-23(33-9-13-36-14-10-33)18-25(17-22)37-24-6-11-35-12-7-24/h3-5,8,15-18,24,34H,6-7,9-14,19H2,1-2H3,(H,29,30,31)
InChIKeyJZUWYLAIKXLYOR-UHFFFAOYSA-N
XLogP4.18
TPSA92.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-methyl-3-[methyl-[2-[3-morpholin-4-yl-5-(oxan-4-yloxy)anilino]pyrimidin-4-yl]amino]phenyl]methanol?
The IUPAC name of [4-methyl-3-[methyl-[2-[3-morpholin-4-yl-5-(oxan-4-yloxy)anilino]pyrimidin-4-yl]amino]phenyl]methanol (CID 25015411) is [4-methyl-3-[methyl-[2-[3-morpholin-4-yl-5-(oxan-4-yloxy)anilino]pyrimidin-4-yl]amino]phenyl]methanol.
What is the SMILES notation for [4-methyl-3-[methyl-[2-[3-morpholin-4-yl-5-(oxan-4-yloxy)anilino]pyrimidin-4-yl]amino]phenyl]methanol?
The canonical SMILES for [4-methyl-3-[methyl-[2-[3-morpholin-4-yl-5-(oxan-4-yloxy)anilino]pyrimidin-4-yl]amino]phenyl]methanol is Cc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(OC3CCOCC3)cc(N3CCOCC3)c2)n1.
What is the InChIKey of [4-methyl-3-[methyl-[2-[3-morpholin-4-yl-5-(oxan-4-yloxy)anilino]pyrimidin-4-yl]amino]phenyl]methanol?
The InChIKey is JZUWYLAIKXLYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O4/c1-20-3-4-21(19-34)15-26(20)32(2)27-5-8-29-28(31-27)30-22-16-23(33-9-13-36-14-10-33)18-25(17-22)37-24-6-11-35-12-7-24/h3-5,8,15-18,24,34H,6-7,9-14,19H2,1-2H3,(H,29,30,31).
What are the key properties of [4-methyl-3-[methyl-[2-[3-morpholin-4-yl-5-(oxan-4-yloxy)anilino]pyrimidin-4-yl]amino]phenyl]methanol?
[4-methyl-3-[methyl-[2-[3-morpholin-4-yl-5-(oxan-4-yloxy)anilino]pyrimidin-4-yl]amino]phenyl]methanol has a molecular weight of 505.62 g/mol, XLogP of 4.18, 8 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-(oxan-4-yloxy)anilino]pyrimidin-4-yl]amino]phenyl]methanol is sourced from PubChem (CID 25015411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).