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

C27H34N6O2 — CID 25015693

IUPAC[4-methyl-3-[methyl-[2-(3-morpholin-4-yl-5-pyrrolidin-1-ylanilino)pyrimidin-4-yl]amino]phenyl]methanol
SMILESCc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(N3CCCC3)cc(N3CCOCC3)c2)n1
InChIInChI=1S/C27H34N6O2/c1-20-5-6-21(19-34)15-25(20)31(2)26-7-8-28-27(30-26)29-22-16-23(32-9-3-4-10-32)18-24(17-22)33-11-13-35-14-12-33/h5-8,15-18,34H,3-4,9-14,19H2,1-2H3,(H,28,29,30)
InChIKeyAVAKJOKXFVECHP-UHFFFAOYSA-N
MW474.61 g/mol
LogP4.23
Rot. Bonds7

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

[4-methyl-3-[methyl-[2-(3-morpholin-4-yl-5-pyrrolidin-1-ylanilino)pyrimidin-4-yl]amino]phenyl]methanol (PubChem CID 25015693) has the molecular formula C27H34N6O2 and a molecular weight of 474.61 g/mol. Its IUPAC name is [4-methyl-3-[methyl-[2-(3-morpholin-4-yl-5-pyrrolidin-1-ylanilino)pyrimidin-4-yl]amino]phenyl]methanol.

Molecular Properties

Compound Name[4-methyl-3-[methyl-[2-(3-morpholin-4-yl-5-pyrrolidin-1-ylanilino)pyrimidin-4-yl]amino]phenyl]methanol
PubChem CID25015693
Molecular FormulaC27H34N6O2
Molecular Weight474.61 g/mol
Exact Mass474.27
IUPAC Name[4-methyl-3-[methyl-[2-(3-morpholin-4-yl-5-pyrrolidin-1-ylanilino)pyrimidin-4-yl]amino]phenyl]methanol
SMILESCc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(N3CCCC3)cc(N3CCOCC3)c2)n1
InChIInChI=1S/C27H34N6O2/c1-20-5-6-21(19-34)15-25(20)31(2)26-7-8-28-27(30-26)29-22-16-23(32-9-3-4-10-32)18-24(17-22)33-11-13-35-14-12-33/h5-8,15-18,34H,3-4,9-14,19H2,1-2H3,(H,28,29,30)
InChIKeyAVAKJOKXFVECHP-UHFFFAOYSA-N
XLogP4.23
TPSA76.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-Methyl-5-{[4-(2-phenyl-1h-imidazol-1-yl)pyrimidin-2-yl]amino}phenyl)methanol
CID 5329428
{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-(4-methylpiperazin-1-yl)-5-morpholinophenylamino)pyrimidin-4-yl)amino)phenyl)methanol
CID 25015692

Frequently Asked Questions

What is the IUPAC name of [4-methyl-3-[methyl-[2-(3-morpholin-4-yl-5-pyrrolidin-1-ylanilino)pyrimidin-4-yl]amino]phenyl]methanol?
The IUPAC name of [4-methyl-3-[methyl-[2-(3-morpholin-4-yl-5-pyrrolidin-1-ylanilino)pyrimidin-4-yl]amino]phenyl]methanol (CID 25015693) is [4-methyl-3-[methyl-[2-(3-morpholin-4-yl-5-pyrrolidin-1-ylanilino)pyrimidin-4-yl]amino]phenyl]methanol.
What is the SMILES notation for [4-methyl-3-[methyl-[2-(3-morpholin-4-yl-5-pyrrolidin-1-ylanilino)pyrimidin-4-yl]amino]phenyl]methanol?
The canonical SMILES for [4-methyl-3-[methyl-[2-(3-morpholin-4-yl-5-pyrrolidin-1-ylanilino)pyrimidin-4-yl]amino]phenyl]methanol is Cc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(N3CCCC3)cc(N3CCOCC3)c2)n1.
What is the InChIKey of [4-methyl-3-[methyl-[2-(3-morpholin-4-yl-5-pyrrolidin-1-ylanilino)pyrimidin-4-yl]amino]phenyl]methanol?
The InChIKey is AVAKJOKXFVECHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O2/c1-20-5-6-21(19-34)15-25(20)31(2)26-7-8-28-27(30-26)29-22-16-23(32-9-3-4-10-32)18-24(17-22)33-11-13-35-14-12-33/h5-8,15-18,34H,3-4,9-14,19H2,1-2H3,(H,28,29,30).
What are the key properties of [4-methyl-3-[methyl-[2-(3-morpholin-4-yl-5-pyrrolidin-1-ylanilino)pyrimidin-4-yl]amino]phenyl]methanol?
[4-methyl-3-[methyl-[2-(3-morpholin-4-yl-5-pyrrolidin-1-ylanilino)pyrimidin-4-yl]amino]phenyl]methanol has a molecular weight of 474.61 g/mol, XLogP of 4.23, 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-pyrrolidin-1-ylanilino)pyrimidin-4-yl]amino]phenyl]methanol is sourced from PubChem (CID 25015693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).