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

C28H37N7O2 — CID 25015692

IUPAC[4-methyl-3-[methyl-[2-[3-(4-methylpiperazin-1-yl)-5-morpholin-4-ylanilino]pyrimidin-4-yl]amino]phenyl]methanol
SMILESCc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCN(C)CC3)c2)n1
InChIInChI=1S/C28H37N7O2/c1-21-4-5-22(20-36)16-26(21)33(3)27-6-7-29-28(31-27)30-23-17-24(34-10-8-32(2)9-11-34)19-25(18-23)35-12-14-37-15-13-35/h4-7,16-19,36H,8-15,20H2,1-3H3,(H,29,30,31)
InChIKeyKRHCFMCQXRZKHH-UHFFFAOYSA-N
MW503.65 g/mol
LogP3.38
Rot. Bonds7

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

[4-methyl-3-[methyl-[2-[3-(4-methylpiperazin-1-yl)-5-morpholin-4-ylanilino]pyrimidin-4-yl]amino]phenyl]methanol (PubChem CID 25015692) has the molecular formula C28H37N7O2 and a molecular weight of 503.65 g/mol. Its IUPAC name is [4-methyl-3-[methyl-[2-[3-(4-methylpiperazin-1-yl)-5-morpholin-4-ylanilino]pyrimidin-4-yl]amino]phenyl]methanol.

Molecular Properties

Compound Name[4-methyl-3-[methyl-[2-[3-(4-methylpiperazin-1-yl)-5-morpholin-4-ylanilino]pyrimidin-4-yl]amino]phenyl]methanol
PubChem CID25015692
Molecular FormulaC28H37N7O2
Molecular Weight503.65 g/mol
Exact Mass503.30
IUPAC Name[4-methyl-3-[methyl-[2-[3-(4-methylpiperazin-1-yl)-5-morpholin-4-ylanilino]pyrimidin-4-yl]amino]phenyl]methanol
SMILESCc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCN(C)CC3)c2)n1
InChIInChI=1S/C28H37N7O2/c1-21-4-5-22(20-36)16-26(21)33(3)27-6-7-29-28(31-27)30-23-17-24(34-10-8-32(2)9-11-34)19-25(18-23)35-12-14-37-15-13-35/h4-7,16-19,36H,8-15,20H2,1-3H3,(H,29,30,31)
InChIKeyKRHCFMCQXRZKHH-UHFFFAOYSA-N
XLogP3.38
TPSA80.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.65
LogP ≤ 53.38
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
3-[2-Morpholin-4-yl-6-(pyridin-3-ylamino)pyrimidin-4-yl]phenol
CID 10405525
{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-morpholino-5-(1,4-oxazepan-4-yl)phenylamino)pyrimidin-4-yl)amino)phenyl)methanol
CID 25015691
(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 [4-methyl-3-[methyl-[2-[3-(4-methylpiperazin-1-yl)-5-morpholin-4-ylanilino]pyrimidin-4-yl]amino]phenyl]methanol?
The IUPAC name of [4-methyl-3-[methyl-[2-[3-(4-methylpiperazin-1-yl)-5-morpholin-4-ylanilino]pyrimidin-4-yl]amino]phenyl]methanol (CID 25015692) is [4-methyl-3-[methyl-[2-[3-(4-methylpiperazin-1-yl)-5-morpholin-4-ylanilino]pyrimidin-4-yl]amino]phenyl]methanol.
What is the SMILES notation for [4-methyl-3-[methyl-[2-[3-(4-methylpiperazin-1-yl)-5-morpholin-4-ylanilino]pyrimidin-4-yl]amino]phenyl]methanol?
The canonical SMILES for [4-methyl-3-[methyl-[2-[3-(4-methylpiperazin-1-yl)-5-morpholin-4-ylanilino]pyrimidin-4-yl]amino]phenyl]methanol is Cc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCN(C)CC3)c2)n1.
What is the InChIKey of [4-methyl-3-[methyl-[2-[3-(4-methylpiperazin-1-yl)-5-morpholin-4-ylanilino]pyrimidin-4-yl]amino]phenyl]methanol?
The InChIKey is KRHCFMCQXRZKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N7O2/c1-21-4-5-22(20-36)16-26(21)33(3)27-6-7-29-28(31-27)30-23-17-24(34-10-8-32(2)9-11-34)19-25(18-23)35-12-14-37-15-13-35/h4-7,16-19,36H,8-15,20H2,1-3H3,(H,29,30,31).
What are the key properties of [4-methyl-3-[methyl-[2-[3-(4-methylpiperazin-1-yl)-5-morpholin-4-ylanilino]pyrimidin-4-yl]amino]phenyl]methanol?
[4-methyl-3-[methyl-[2-[3-(4-methylpiperazin-1-yl)-5-morpholin-4-ylanilino]pyrimidin-4-yl]amino]phenyl]methanol has a molecular weight of 503.65 g/mol, XLogP of 3.38, 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-(4-methylpiperazin-1-yl)-5-morpholin-4-ylanilino]pyrimidin-4-yl]amino]phenyl]methanol is sourced from PubChem (CID 25015692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).