[4-[[4-[4-(3-hydroxy-2-methylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]-(3-methylpiperazin-1-yl)methanone

C26H31N5O2S — CID 142946379

IUPAC[4-[[4-[4-(3-hydroxy-2-methylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]-(3-methylpiperazin-1-yl)methanone
SMILESCC(CO)CSc1ccc(-c2ccnc(Nc3ccc(C(=O)N4CCNC(C)C4)cc3)n2)cc1
InChIInChI=1S/C26H31N5O2S/c1-18(16-32)17-34-23-9-5-20(6-10-23)24-11-12-28-26(30-24)29-22-7-3-21(4-8-22)25(33)31-14-13-27-19(2)15-31/h3-12,18-19,27,32H,13-17H2,1-2H3,(H,28,29,30)
InChIKeyUEJMFJUABPEWTM-UHFFFAOYSA-N
MW477.63 g/mol
LogP4.04
Rot. Bonds8

About [4-[[4-[4-(3-hydroxy-2-methylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]-(3-methylpiperazin-1-yl)methanone

[4-[[4-[4-(3-hydroxy-2-methylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]-(3-methylpiperazin-1-yl)methanone (PubChem CID 142946379) has the molecular formula C26H31N5O2S and a molecular weight of 477.63 g/mol. Its IUPAC name is [4-[[4-[4-(3-hydroxy-2-methylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]-(3-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[[4-[4-(3-hydroxy-2-methylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]-(3-methylpiperazin-1-yl)methanone
PubChem CID142946379
Molecular FormulaC26H31N5O2S
Molecular Weight477.63 g/mol
Exact Mass477.22
IUPAC Name[4-[[4-[4-(3-hydroxy-2-methylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]-(3-methylpiperazin-1-yl)methanone
SMILESCC(CO)CSc1ccc(-c2ccnc(Nc3ccc(C(=O)N4CCNC(C)C4)cc3)n2)cc1
InChIInChI=1S/C26H31N5O2S/c1-18(16-32)17-34-23-9-5-20(6-10-23)24-11-12-28-26(30-24)29-22-7-3-21(4-8-22)25(33)31-14-13-27-19(2)15-31/h3-12,18-19,27,32H,13-17H2,1-2H3,(H,28,29,30)
InChIKeyUEJMFJUABPEWTM-UHFFFAOYSA-N
XLogP4.04
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [4-[[4-[4-(3-hydroxy-2-methylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]-(3-methylpiperazin-1-yl)methanone with MolForge

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Related Compounds

N-{5-[2-(Methylamino)pyrimidin-4-Yl]-2-Oxo-1,2-Dihydropyridin-3-Yl}-4-(Piperidin-1-Yl)benzamide
CID 52936531
N-Cyanomethyl-4-{2-[4-(1,1-dioxo-1lambda*6*-thiomorpholin-4-ylmethyl)-phenylamino]-pyrimidin-4-yl}-benzamide
CID 25063021
N-(2-aminophenyl)-4-((4-(6-(methylthio)pyridin-3-yl)pyrimidin-2-ylamino)methyl)benzamide
CID 44570808
N-(cyanomethyl)-4-(2-(4-thiomorpholinophenylamino)pyrimidin-4-yl)benzamide
CID 46882802
N-(4-methylphenyl)-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzenesulfonamide
CID 2343643
4-{4-[4-(Piperazine-1-sulfonyl)-phenyl]-pyrimidin-2-ylamino}-benzamide
CID 44353953
1-(4-{4-[4-(Piperazine-1-sulfonyl)-phenyl]-pyrimidin-2-ylamino}-phenyl)-ethanone
CID 44353954
4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)-N-(2-(dimethylamino)ethyl)benzamide
CID 44406379
(4-(4-(Benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)phenyl)(4-(dimethylamino)piperidin-1-yl)methanone
CID 44406419
(4-(4-(5-(3-Amino-3-methylbutyl)thiophen-2-yl)pyrimidin-2-ylamino)phenyl)(4-(pyrrolidin-1-yl)piperidin-1-yl)methanone
CID 44406565
N-(2-methyl-4-(5-(2-(4-(4-(pyrrolidin-1-yl)piperidine-1-carbonyl)phenylamino)pyrimidin-4-yl)thiophen-2-yl)butan-2-yl)acetamide
CID 44406581
(4-(4-(5-(3-Amino-3-ethylpentyl)thiophen-2-yl)pyrimidin-2-ylamino)phenyl)(4-(pyrrolidin-1-yl)piperidin-1-yl)methanone
CID 44406586

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[4-(3-hydroxy-2-methylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]-(3-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[[4-[4-(3-hydroxy-2-methylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]-(3-methylpiperazin-1-yl)methanone (CID 142946379) is [4-[[4-[4-(3-hydroxy-2-methylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]-(3-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[[4-[4-(3-hydroxy-2-methylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]-(3-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[[4-[4-(3-hydroxy-2-methylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]-(3-methylpiperazin-1-yl)methanone is CC(CO)CSc1ccc(-c2ccnc(Nc3ccc(C(=O)N4CCNC(C)C4)cc3)n2)cc1.
What is the InChIKey of [4-[[4-[4-(3-hydroxy-2-methylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]-(3-methylpiperazin-1-yl)methanone?
The InChIKey is UEJMFJUABPEWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2S/c1-18(16-32)17-34-23-9-5-20(6-10-23)24-11-12-28-26(30-24)29-22-7-3-21(4-8-22)25(33)31-14-13-27-19(2)15-31/h3-12,18-19,27,32H,13-17H2,1-2H3,(H,28,29,30).
What are the key properties of [4-[[4-[4-(3-hydroxy-2-methylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]-(3-methylpiperazin-1-yl)methanone?
[4-[[4-[4-(3-hydroxy-2-methylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]-(3-methylpiperazin-1-yl)methanone has a molecular weight of 477.63 g/mol, XLogP of 4.04, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[4-(3-hydroxy-2-methylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]-(3-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 142946379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).