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

C24H29N5O4S — CID 25014511

IUPAC[4-methyl-3-[methyl-[2-(3-methylsulfonyl-5-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]methanol
SMILESCc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(N3CCOCC3)cc(S(C)(=O)=O)c2)n1
InChIInChI=1S/C24H29N5O4S/c1-17-4-5-18(16-30)12-22(17)28(2)23-6-7-25-24(27-23)26-19-13-20(29-8-10-33-11-9-29)15-21(14-19)34(3,31)32/h4-7,12-15,30H,8-11,16H2,1-3H3,(H,25,26,27)
InChIKeyIVWHSTCJCURGMH-UHFFFAOYSA-N
MW483.59 g/mol
LogP3.03
Rot. Bonds7

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

[4-methyl-3-[methyl-[2-(3-methylsulfonyl-5-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]methanol (PubChem CID 25014511) has the molecular formula C24H29N5O4S and a molecular weight of 483.59 g/mol. Its IUPAC name is [4-methyl-3-[methyl-[2-(3-methylsulfonyl-5-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]methanol.

Molecular Properties

Compound Name[4-methyl-3-[methyl-[2-(3-methylsulfonyl-5-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]methanol
PubChem CID25014511
Molecular FormulaC24H29N5O4S
Molecular Weight483.59 g/mol
Exact Mass483.19
IUPAC Name[4-methyl-3-[methyl-[2-(3-methylsulfonyl-5-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]methanol
SMILESCc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(N3CCOCC3)cc(S(C)(=O)=O)c2)n1
InChIInChI=1S/C24H29N5O4S/c1-17-4-5-18(16-30)12-22(17)28(2)23-6-7-25-24(27-23)26-19-13-20(29-8-10-33-11-9-29)15-21(14-19)34(3,31)32/h4-7,12-15,30H,8-11,16H2,1-3H3,(H,25,26,27)
InChIKeyIVWHSTCJCURGMH-UHFFFAOYSA-N
XLogP3.03
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

(3-((2-(3,5-Dimorpholinophenylamino)pyrimidin-4-yl)(methyl)amino)-4-methylphenyl)methanol
CID 24894017
{4-Methyl-3-[(1-methylethyl)(2-{[3-(methylsulfonyl)-5-morpholin-4-ylphenyl]amino}pyrimidin-4-YL)amino]phenyl}methanol
CID 25014684
(3-((2-(3,5-Dimorpholinophenylamino)pyrimidin-4-yl)(methyl)amino)phenyl)methanol
CID 25014844
(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
(4-Methyl-3-(methyl(2-(3-morpholino-5-(pyrrolidin-1-yl)phenylamino)pyrimidin-4-yl)amino)phenyl)methanol
CID 25015693
(4-Methyl-3-(methyl(2-(3-morpholino-5-(piperidin-1-yl)phenylamino)pyrimidin-4-yl)amino)phenyl)methanol
CID 25015694
(4-Methyl-3-(methyl(2-(3-morpholino-5-(morpholinomethyl)phenylamino)pyrimidin-4-yl)amino)phenyl)methanol
CID 25015695
(3-((2-(2,6-Dimorpholinopyrimidin-4-ylamino)pyrimidin-4-yl)(methyl)amino)-4-methylphenyl)methanol
CID 25114553
(3-((2-(3,5-Dimorpholinophenylamino)pyrimidin-4-yl)(ethyl)amino)-4-methylphenyl)methanol
CID 54582972
(3-((2-(3,5-Dimorpholinophenylamino)pyrimidin-4-yl)(isopropyl)amino)-4-methylphenyl)methanol
CID 54583964

Frequently Asked Questions

What is the IUPAC name of [4-methyl-3-[methyl-[2-(3-methylsulfonyl-5-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]methanol?
The IUPAC name of [4-methyl-3-[methyl-[2-(3-methylsulfonyl-5-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]methanol (CID 25014511) is [4-methyl-3-[methyl-[2-(3-methylsulfonyl-5-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]methanol.
What is the SMILES notation for [4-methyl-3-[methyl-[2-(3-methylsulfonyl-5-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]methanol?
The canonical SMILES for [4-methyl-3-[methyl-[2-(3-methylsulfonyl-5-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]methanol is Cc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(N3CCOCC3)cc(S(C)(=O)=O)c2)n1.
What is the InChIKey of [4-methyl-3-[methyl-[2-(3-methylsulfonyl-5-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]methanol?
The InChIKey is IVWHSTCJCURGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O4S/c1-17-4-5-18(16-30)12-22(17)28(2)23-6-7-25-24(27-23)26-19-13-20(29-8-10-33-11-9-29)15-21(14-19)34(3,31)32/h4-7,12-15,30H,8-11,16H2,1-3H3,(H,25,26,27).
What are the key properties of [4-methyl-3-[methyl-[2-(3-methylsulfonyl-5-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]methanol?
[4-methyl-3-[methyl-[2-(3-methylsulfonyl-5-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]methanol has a molecular weight of 483.59 g/mol, XLogP of 3.03, 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-methylsulfonyl-5-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]methanol is sourced from PubChem (CID 25014511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).