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

C26H33N5O4S — CID 25014684

IUPAC[4-methyl-3-[[2-(3-methylsulfonyl-5-morpholin-4-ylanilino)pyrimidin-4-yl]-propan-2-ylamino]phenyl]methanol
SMILESCc1ccc(CO)cc1N(c1ccnc(Nc2cc(N3CCOCC3)cc(S(C)(=O)=O)c2)n1)C(C)C
InChIInChI=1S/C26H33N5O4S/c1-18(2)31(24-13-20(17-32)6-5-19(24)3)25-7-8-27-26(29-25)28-21-14-22(30-9-11-35-12-10-30)16-23(15-21)36(4,33)34/h5-8,13-16,18,32H,9-12,17H2,1-4H3,(H,27,28,29)
InChIKeyAAXNCGQOXAXDOW-UHFFFAOYSA-N
MW511.65 g/mol
LogP3.81
Rot. Bonds8

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

[4-methyl-3-[[2-(3-methylsulfonyl-5-morpholin-4-ylanilino)pyrimidin-4-yl]-propan-2-ylamino]phenyl]methanol (PubChem CID 25014684) has the molecular formula C26H33N5O4S and a molecular weight of 511.65 g/mol. Its IUPAC name is [4-methyl-3-[[2-(3-methylsulfonyl-5-morpholin-4-ylanilino)pyrimidin-4-yl]-propan-2-ylamino]phenyl]methanol.

Molecular Properties

Compound Name[4-methyl-3-[[2-(3-methylsulfonyl-5-morpholin-4-ylanilino)pyrimidin-4-yl]-propan-2-ylamino]phenyl]methanol
PubChem CID25014684
Molecular FormulaC26H33N5O4S
Molecular Weight511.65 g/mol
Exact Mass511.23
IUPAC Name[4-methyl-3-[[2-(3-methylsulfonyl-5-morpholin-4-ylanilino)pyrimidin-4-yl]-propan-2-ylamino]phenyl]methanol
SMILESCc1ccc(CO)cc1N(c1ccnc(Nc2cc(N3CCOCC3)cc(S(C)(=O)=O)c2)n1)C(C)C
InChIInChI=1S/C26H33N5O4S/c1-18(2)31(24-13-20(17-32)6-5-19(24)3)25-7-8-27-26(29-25)28-21-14-22(30-9-11-35-12-10-30)16-23(15-21)36(4,33)34/h5-8,13-16,18,32H,9-12,17H2,1-4H3,(H,27,28,29)
InChIKeyAAXNCGQOXAXDOW-UHFFFAOYSA-N
XLogP3.81
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.65
LogP ≤ 53.81
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-(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-[[2-(3-methylsulfonyl-5-morpholin-4-ylanilino)pyrimidin-4-yl]-propan-2-ylamino]phenyl]methanol?
The IUPAC name of [4-methyl-3-[[2-(3-methylsulfonyl-5-morpholin-4-ylanilino)pyrimidin-4-yl]-propan-2-ylamino]phenyl]methanol (CID 25014684) is [4-methyl-3-[[2-(3-methylsulfonyl-5-morpholin-4-ylanilino)pyrimidin-4-yl]-propan-2-ylamino]phenyl]methanol.
What is the SMILES notation for [4-methyl-3-[[2-(3-methylsulfonyl-5-morpholin-4-ylanilino)pyrimidin-4-yl]-propan-2-ylamino]phenyl]methanol?
The canonical SMILES for [4-methyl-3-[[2-(3-methylsulfonyl-5-morpholin-4-ylanilino)pyrimidin-4-yl]-propan-2-ylamino]phenyl]methanol is Cc1ccc(CO)cc1N(c1ccnc(Nc2cc(N3CCOCC3)cc(S(C)(=O)=O)c2)n1)C(C)C.
What is the InChIKey of [4-methyl-3-[[2-(3-methylsulfonyl-5-morpholin-4-ylanilino)pyrimidin-4-yl]-propan-2-ylamino]phenyl]methanol?
The InChIKey is AAXNCGQOXAXDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O4S/c1-18(2)31(24-13-20(17-32)6-5-19(24)3)25-7-8-27-26(29-25)28-21-14-22(30-9-11-35-12-10-30)16-23(15-21)36(4,33)34/h5-8,13-16,18,32H,9-12,17H2,1-4H3,(H,27,28,29).
What are the key properties of [4-methyl-3-[[2-(3-methylsulfonyl-5-morpholin-4-ylanilino)pyrimidin-4-yl]-propan-2-ylamino]phenyl]methanol?
[4-methyl-3-[[2-(3-methylsulfonyl-5-morpholin-4-ylanilino)pyrimidin-4-yl]-propan-2-ylamino]phenyl]methanol has a molecular weight of 511.65 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-3-[[2-(3-methylsulfonyl-5-morpholin-4-ylanilino)pyrimidin-4-yl]-propan-2-ylamino]phenyl]methanol is sourced from PubChem (CID 25014684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).