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

C23H22N6OS — CID 10113529

IUPACN-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-phenylpyrimidin-2-yl]sulfanylphenyl]propanamide
SMILESCCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(-c3ccccc3)n2)cc1
InChIInChI=1S/C23H22N6OS/c1-3-22(30)24-17-9-11-18(12-10-17)31-23-25-19(16-7-5-4-6-8-16)14-20(27-23)26-21-13-15(2)28-29-21/h4-14H,3H2,1-2H3,(H,24,30)(H2,25,26,27,28,29)
InChIKeyFNBGPMNXEGPANM-UHFFFAOYSA-N
MW430.54 g/mol
LogP5.42
Rot. Bonds7

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

N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-phenylpyrimidin-2-yl]sulfanylphenyl]propanamide (PubChem CID 10113529) has the molecular formula C23H22N6OS and a molecular weight of 430.54 g/mol. Its IUPAC name is N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-phenylpyrimidin-2-yl]sulfanylphenyl]propanamide.

Molecular Properties

Compound NameN-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-phenylpyrimidin-2-yl]sulfanylphenyl]propanamide
PubChem CID10113529
Molecular FormulaC23H22N6OS
Molecular Weight430.54 g/mol
Exact Mass430.16
IUPAC NameN-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-phenylpyrimidin-2-yl]sulfanylphenyl]propanamide
SMILESCCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(-c3ccccc3)n2)cc1
InChIInChI=1S/C23H22N6OS/c1-3-22(30)24-17-9-11-18(12-10-17)31-23-25-19(16-7-5-4-6-8-16)14-20(27-23)26-21-13-15(2)28-29-21/h4-14H,3H2,1-2H3,(H,24,30)(H2,25,26,27,28,29)
InChIKeyFNBGPMNXEGPANM-UHFFFAOYSA-N
XLogP5.42
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.54
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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N-(4-(4-(4-ethylpiperazin-1-yl)-6-(5-methyl-1H-pyrazol-3-ylamino)pyrimidin-2-ylthio)phenyl)propionamide
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N-(4-(4-(4-cyclopropylpiperazin-1-yl)-6-(5-methyl-1H-pyrazol-3-ylamino)pyrimidin-2-ylthio)phenyl)propionamide
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N-(4-(4-(4-tert-butylpiperazin-1-yl)-6-(5-methyl-1H-pyrazol-3-ylamino)pyrimidin-2-ylthio)phenyl)propionamide
CID 10435854
N-methyl-N-(4-(4-(5-methyl-1H-pyrazol-3-ylamino)quinazolin-2-ylthio)phenyl)acetamide
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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-phenylpyrimidin-2-yl]sulfanylphenyl]propanamide?
The IUPAC name of N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-phenylpyrimidin-2-yl]sulfanylphenyl]propanamide (CID 10113529) is N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-phenylpyrimidin-2-yl]sulfanylphenyl]propanamide.
What is the SMILES notation for N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-phenylpyrimidin-2-yl]sulfanylphenyl]propanamide?
The canonical SMILES for N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-phenylpyrimidin-2-yl]sulfanylphenyl]propanamide is CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(-c3ccccc3)n2)cc1.
What is the InChIKey of N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-phenylpyrimidin-2-yl]sulfanylphenyl]propanamide?
The InChIKey is FNBGPMNXEGPANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6OS/c1-3-22(30)24-17-9-11-18(12-10-17)31-23-25-19(16-7-5-4-6-8-16)14-20(27-23)26-21-13-15(2)28-29-21/h4-14H,3H2,1-2H3,(H,24,30)(H2,25,26,27,28,29).
What are the key properties of N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-phenylpyrimidin-2-yl]sulfanylphenyl]propanamide?
N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-phenylpyrimidin-2-yl]sulfanylphenyl]propanamide has a molecular weight of 430.54 g/mol, XLogP of 5.42, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-phenylpyrimidin-2-yl]sulfanylphenyl]propanamide is sourced from PubChem (CID 10113529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).