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

C28H36N6O3 — CID 25015695

IUPAC[4-methyl-3-[methyl-[2-[3-morpholin-4-yl-5-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]methanol
SMILESCc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(CN3CCOCC3)cc(N3CCOCC3)c2)n1
InChIInChI=1S/C28H36N6O3/c1-21-3-4-22(20-35)17-26(21)32(2)27-5-6-29-28(31-27)30-24-15-23(19-33-7-11-36-12-8-33)16-25(18-24)34-9-13-37-14-10-34/h3-6,15-18,35H,7-14,19-20H2,1-2H3,(H,29,30,31)
InChIKeyJQTSMXRKIUPZQM-UHFFFAOYSA-N
MW504.64 g/mol
LogP3.46
Rot. Bonds8

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

[4-methyl-3-[methyl-[2-[3-morpholin-4-yl-5-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]methanol (PubChem CID 25015695) 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-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]methanol.

Molecular Properties

Compound Name[4-methyl-3-[methyl-[2-[3-morpholin-4-yl-5-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]methanol
PubChem CID25015695
Molecular FormulaC28H36N6O3
Molecular Weight504.64 g/mol
Exact Mass504.28
IUPAC Name[4-methyl-3-[methyl-[2-[3-morpholin-4-yl-5-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]methanol
SMILESCc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(CN3CCOCC3)cc(N3CCOCC3)c2)n1
InChIInChI=1S/C28H36N6O3/c1-21-3-4-22(20-35)17-26(21)32(2)27-5-6-29-28(31-27)30-24-15-23(19-33-7-11-36-12-8-33)16-25(18-24)34-9-13-37-14-10-34/h3-6,15-18,35H,7-14,19-20H2,1-2H3,(H,29,30,31)
InChIKeyJQTSMXRKIUPZQM-UHFFFAOYSA-N
XLogP3.46
TPSA86.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.64
LogP ≤ 53.46
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-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]methanol?
The IUPAC name of [4-methyl-3-[methyl-[2-[3-morpholin-4-yl-5-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]methanol (CID 25015695) is [4-methyl-3-[methyl-[2-[3-morpholin-4-yl-5-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]methanol.
What is the SMILES notation for [4-methyl-3-[methyl-[2-[3-morpholin-4-yl-5-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]methanol?
The canonical SMILES for [4-methyl-3-[methyl-[2-[3-morpholin-4-yl-5-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]methanol is Cc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(CN3CCOCC3)cc(N3CCOCC3)c2)n1.
What is the InChIKey of [4-methyl-3-[methyl-[2-[3-morpholin-4-yl-5-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]methanol?
The InChIKey is JQTSMXRKIUPZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O3/c1-21-3-4-22(20-35)17-26(21)32(2)27-5-6-29-28(31-27)30-24-15-23(19-33-7-11-36-12-8-33)16-25(18-24)34-9-13-37-14-10-34/h3-6,15-18,35H,7-14,19-20H2,1-2H3,(H,29,30,31).
What are the key properties of [4-methyl-3-[methyl-[2-[3-morpholin-4-yl-5-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]methanol?
[4-methyl-3-[methyl-[2-[3-morpholin-4-yl-5-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]methanol has a molecular weight of 504.64 g/mol, XLogP of 3.46, 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-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]methanol is sourced from PubChem (CID 25015695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).