N-[2-[[2-(4-acetamidophenyl)sulfanyl-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-propylamino]ethyl]-2-methylpropanamide

C26H36N8O3S — CID 122635149

IUPACN-[2-[[2-(4-acetamidophenyl)sulfanyl-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-propylamino]ethyl]-2-methylpropanamide
SMILESCCCN(CCNC(=O)C(C)C)c1nc(Sc2ccc(NC(C)=O)cc2)nc(Nc2cc(C)[nH]n2)c1OC
InChIInChI=1S/C26H36N8O3S/c1-7-13-34(14-12-27-25(36)16(2)3)24-22(37-6)23(29-21-15-17(4)32-33-21)30-26(31-24)38-20-10-8-19(9-11-20)28-18(5)35/h8-11,15-16H,7,12-14H2,1-6H3,(H,27,36)(H,28,35)(H2,29,30,31,32,33)
InChIKeyYLFARGRJJSKBSL-UHFFFAOYSA-N
MW540.69 g/mol
LogP4.36
Rot. Bonds13

About N-[2-[[2-(4-acetamidophenyl)sulfanyl-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-propylamino]ethyl]-2-methylpropanamide

N-[2-[[2-(4-acetamidophenyl)sulfanyl-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-propylamino]ethyl]-2-methylpropanamide (PubChem CID 122635149) has the molecular formula C26H36N8O3S and a molecular weight of 540.69 g/mol. Its IUPAC name is N-[2-[[2-(4-acetamidophenyl)sulfanyl-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-propylamino]ethyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-[[2-(4-acetamidophenyl)sulfanyl-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-propylamino]ethyl]-2-methylpropanamide
PubChem CID122635149
Molecular FormulaC26H36N8O3S
Molecular Weight540.69 g/mol
Exact Mass540.26
IUPAC NameN-[2-[[2-(4-acetamidophenyl)sulfanyl-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-propylamino]ethyl]-2-methylpropanamide
SMILESCCCN(CCNC(=O)C(C)C)c1nc(Sc2ccc(NC(C)=O)cc2)nc(Nc2cc(C)[nH]n2)c1OC
InChIInChI=1S/C26H36N8O3S/c1-7-13-34(14-12-27-25(36)16(2)3)24-22(37-6)23(29-21-15-17(4)32-33-21)30-26(31-24)38-20-10-8-19(9-11-20)28-18(5)35/h8-11,15-16H,7,12-14H2,1-6H3,(H,27,36)(H,28,35)(H2,29,30,31,32,33)
InChIKeyYLFARGRJJSKBSL-UHFFFAOYSA-N
XLogP4.36
TPSA137.16 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.69
LogP ≤ 54.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(4-acetamidophenyl)sulfanyl-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-propylamino]ethyl]-2-methylpropanamide?
The IUPAC name of N-[2-[[2-(4-acetamidophenyl)sulfanyl-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-propylamino]ethyl]-2-methylpropanamide (CID 122635149) is N-[2-[[2-(4-acetamidophenyl)sulfanyl-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-propylamino]ethyl]-2-methylpropanamide.
What is the SMILES notation for N-[2-[[2-(4-acetamidophenyl)sulfanyl-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-propylamino]ethyl]-2-methylpropanamide?
The canonical SMILES for N-[2-[[2-(4-acetamidophenyl)sulfanyl-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-propylamino]ethyl]-2-methylpropanamide is CCCN(CCNC(=O)C(C)C)c1nc(Sc2ccc(NC(C)=O)cc2)nc(Nc2cc(C)[nH]n2)c1OC.
What is the InChIKey of N-[2-[[2-(4-acetamidophenyl)sulfanyl-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-propylamino]ethyl]-2-methylpropanamide?
The InChIKey is YLFARGRJJSKBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N8O3S/c1-7-13-34(14-12-27-25(36)16(2)3)24-22(37-6)23(29-21-15-17(4)32-33-21)30-26(31-24)38-20-10-8-19(9-11-20)28-18(5)35/h8-11,15-16H,7,12-14H2,1-6H3,(H,27,36)(H,28,35)(H2,29,30,31,32,33).
What are the key properties of N-[2-[[2-(4-acetamidophenyl)sulfanyl-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-propylamino]ethyl]-2-methylpropanamide?
N-[2-[[2-(4-acetamidophenyl)sulfanyl-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-propylamino]ethyl]-2-methylpropanamide has a molecular weight of 540.69 g/mol, XLogP of 4.36, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(4-acetamidophenyl)sulfanyl-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-propylamino]ethyl]-2-methylpropanamide is sourced from PubChem (CID 122635149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).