N-[4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide

C18H20N6OS — CID 20604194

IUPACN-[4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide
SMILESCCC(=O)Nc1ccc(Sc2nc(C)cc(Nc3cc(C)[nH]n3)n2)cc1
InChIInChI=1S/C18H20N6OS/c1-4-17(25)20-13-5-7-14(8-6-13)26-18-19-11(2)9-15(22-18)21-16-10-12(3)23-24-16/h5-10H,4H2,1-3H3,(H,20,25)(H2,19,21,22,23,24)
InChIKeyNHMACPMXYHTADL-UHFFFAOYSA-N
MW368.47 g/mol
LogP4.06
Rot. Bonds6

About N-[4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide

N-[4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide (PubChem CID 20604194) has the molecular formula C18H20N6OS and a molecular weight of 368.47 g/mol. Its IUPAC name is N-[4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide.

Molecular Properties

Compound NameN-[4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide
PubChem CID20604194
Molecular FormulaC18H20N6OS
Molecular Weight368.47 g/mol
Exact Mass368.14
IUPAC NameN-[4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide
SMILESCCC(=O)Nc1ccc(Sc2nc(C)cc(Nc3cc(C)[nH]n3)n2)cc1
InChIInChI=1S/C18H20N6OS/c1-4-17(25)20-13-5-7-14(8-6-13)26-18-19-11(2)9-15(22-18)21-16-10-12(3)23-24-16/h5-10H,4H2,1-3H3,(H,20,25)(H2,19,21,22,23,24)
InChIKeyNHMACPMXYHTADL-UHFFFAOYSA-N
XLogP4.06
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide?
The IUPAC name of N-[4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide (CID 20604194) is N-[4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide.
What is the SMILES notation for N-[4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide?
The canonical SMILES for N-[4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide is CCC(=O)Nc1ccc(Sc2nc(C)cc(Nc3cc(C)[nH]n3)n2)cc1.
What is the InChIKey of N-[4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide?
The InChIKey is NHMACPMXYHTADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6OS/c1-4-17(25)20-13-5-7-14(8-6-13)26-18-19-11(2)9-15(22-18)21-16-10-12(3)23-24-16/h5-10H,4H2,1-3H3,(H,20,25)(H2,19,21,22,23,24).
What are the key properties of N-[4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide?
N-[4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide has a molecular weight of 368.47 g/mol, XLogP of 4.06, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide is sourced from PubChem (CID 20604194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).