[4-methyl-3-[methyl-[2-(3-morpholin-4-yl-5-piperidin-1-ylanilino)pyrimidin-4-yl]amino]phenyl]methanol

C28H36N6O2 — CID 25015694

IUPAC[4-methyl-3-[methyl-[2-(3-morpholin-4-yl-5-piperidin-1-ylanilino)pyrimidin-4-yl]amino]phenyl]methanol
SMILESCc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(N3CCCCC3)cc(N3CCOCC3)c2)n1
InChIInChI=1S/C28H36N6O2/c1-21-6-7-22(20-35)16-26(21)32(2)27-8-9-29-28(31-27)30-23-17-24(33-10-4-3-5-11-33)19-25(18-23)34-12-14-36-15-13-34/h6-9,16-19,35H,3-5,10-15,20H2,1-2H3,(H,29,30,31)
InChIKeyFMDRTNXPTYKXSY-UHFFFAOYSA-N
MW488.64 g/mol
LogP4.62
Rot. Bonds7

About [4-methyl-3-[methyl-[2-(3-morpholin-4-yl-5-piperidin-1-ylanilino)pyrimidin-4-yl]amino]phenyl]methanol

[4-methyl-3-[methyl-[2-(3-morpholin-4-yl-5-piperidin-1-ylanilino)pyrimidin-4-yl]amino]phenyl]methanol (PubChem CID 25015694) has the molecular formula C28H36N6O2 and a molecular weight of 488.64 g/mol. Its IUPAC name is [4-methyl-3-[methyl-[2-(3-morpholin-4-yl-5-piperidin-1-ylanilino)pyrimidin-4-yl]amino]phenyl]methanol.

Molecular Properties

Compound Name[4-methyl-3-[methyl-[2-(3-morpholin-4-yl-5-piperidin-1-ylanilino)pyrimidin-4-yl]amino]phenyl]methanol
PubChem CID25015694
Molecular FormulaC28H36N6O2
Molecular Weight488.64 g/mol
Exact Mass488.29
IUPAC Name[4-methyl-3-[methyl-[2-(3-morpholin-4-yl-5-piperidin-1-ylanilino)pyrimidin-4-yl]amino]phenyl]methanol
SMILESCc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(N3CCCCC3)cc(N3CCOCC3)c2)n1
InChIInChI=1S/C28H36N6O2/c1-21-6-7-22(20-35)16-26(21)32(2)27-8-9-29-28(31-27)30-23-17-24(33-10-4-3-5-11-33)19-25(18-23)34-12-14-36-15-13-34/h6-9,16-19,35H,3-5,10-15,20H2,1-2H3,(H,29,30,31)
InChIKeyFMDRTNXPTYKXSY-UHFFFAOYSA-N
XLogP4.62
TPSA76.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.64
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-methyl-3-[methyl-[2-(3-morpholin-4-yl-5-piperidin-1-ylanilino)pyrimidin-4-yl]amino]phenyl]methanol?
The IUPAC name of [4-methyl-3-[methyl-[2-(3-morpholin-4-yl-5-piperidin-1-ylanilino)pyrimidin-4-yl]amino]phenyl]methanol (CID 25015694) is [4-methyl-3-[methyl-[2-(3-morpholin-4-yl-5-piperidin-1-ylanilino)pyrimidin-4-yl]amino]phenyl]methanol.
What is the SMILES notation for [4-methyl-3-[methyl-[2-(3-morpholin-4-yl-5-piperidin-1-ylanilino)pyrimidin-4-yl]amino]phenyl]methanol?
The canonical SMILES for [4-methyl-3-[methyl-[2-(3-morpholin-4-yl-5-piperidin-1-ylanilino)pyrimidin-4-yl]amino]phenyl]methanol is Cc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(N3CCCCC3)cc(N3CCOCC3)c2)n1.
What is the InChIKey of [4-methyl-3-[methyl-[2-(3-morpholin-4-yl-5-piperidin-1-ylanilino)pyrimidin-4-yl]amino]phenyl]methanol?
The InChIKey is FMDRTNXPTYKXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O2/c1-21-6-7-22(20-35)16-26(21)32(2)27-8-9-29-28(31-27)30-23-17-24(33-10-4-3-5-11-33)19-25(18-23)34-12-14-36-15-13-34/h6-9,16-19,35H,3-5,10-15,20H2,1-2H3,(H,29,30,31).
What are the key properties of [4-methyl-3-[methyl-[2-(3-morpholin-4-yl-5-piperidin-1-ylanilino)pyrimidin-4-yl]amino]phenyl]methanol?
[4-methyl-3-[methyl-[2-(3-morpholin-4-yl-5-piperidin-1-ylanilino)pyrimidin-4-yl]amino]phenyl]methanol has a molecular weight of 488.64 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-3-[methyl-[2-(3-morpholin-4-yl-5-piperidin-1-ylanilino)pyrimidin-4-yl]amino]phenyl]methanol is sourced from PubChem (CID 25015694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).