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

C22H21N7OS — CID 45266961

IUPACN-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-pyridin-4-ylpyrimidin-2-yl]sulfanylphenyl]propanamide
SMILESCCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(-c3ccncc3)n2)cc1
InChIInChI=1S/C22H21N7OS/c1-3-21(30)24-16-4-6-17(7-5-16)31-22-25-18(15-8-10-23-11-9-15)13-19(27-22)26-20-12-14(2)28-29-20/h4-13H,3H2,1-2H3,(H,24,30)(H2,25,26,27,28,29)
InChIKeyPGYJINWZLJSDIT-UHFFFAOYSA-N
MW431.53 g/mol
LogP4.81
Rot. Bonds7

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

N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-pyridin-4-ylpyrimidin-2-yl]sulfanylphenyl]propanamide (PubChem CID 45266961) has the molecular formula C22H21N7OS and a molecular weight of 431.53 g/mol. Its IUPAC name is N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-pyridin-4-ylpyrimidin-2-yl]sulfanylphenyl]propanamide.

Molecular Properties

Compound NameN-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-pyridin-4-ylpyrimidin-2-yl]sulfanylphenyl]propanamide
PubChem CID45266961
Molecular FormulaC22H21N7OS
Molecular Weight431.53 g/mol
Exact Mass431.15
IUPAC NameN-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-pyridin-4-ylpyrimidin-2-yl]sulfanylphenyl]propanamide
SMILESCCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(-c3ccncc3)n2)cc1
InChIInChI=1S/C22H21N7OS/c1-3-21(30)24-16-4-6-17(7-5-16)31-22-25-18(15-8-10-23-11-9-15)13-19(27-22)26-20-12-14(2)28-29-20/h4-13H,3H2,1-2H3,(H,24,30)(H2,25,26,27,28,29)
InChIKeyPGYJINWZLJSDIT-UHFFFAOYSA-N
XLogP4.81
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

Tozasertib
CID 5494449
N-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide
CID 10094689
N-(4-(4-(5-cyclopropyl-1H-pyrazol-3-ylamino)quinazolin-2-ylthio)phenyl)acetamide
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N-(4-(4-(5-methyl-1H-pyrazol-3-ylamino)-6-phenylpyrimidin-2-ylthio)phenyl)propionamide
CID 10113529
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CID 10179373
N-(4-(4-(5-methyl-1H-pyrazol-3-ylamino)quinazolin-2-ylthio)phenyl)cyclopropanecarboxamide
CID 10180161
N-(4-(4-(4-ethylpiperazin-1-yl)-6-(5-methyl-1H-pyrazol-3-ylamino)pyrimidin-2-ylthio)phenyl)propionamide
CID 10322308
N-(4-(4-(4-cyclopropylpiperazin-1-yl)-6-(5-methyl-1H-pyrazol-3-ylamino)pyrimidin-2-ylthio)phenyl)propionamide
CID 10412796
N-(4-(4-(4-tert-butylpiperazin-1-yl)-6-(5-methyl-1H-pyrazol-3-ylamino)pyrimidin-2-ylthio)phenyl)propionamide
CID 10435854
N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-(pyridin-4-yl)pyrimidin-4-yl]acetamide
CID 25138074
N-methyl-N-(4-(4-(5-methyl-1H-pyrazol-3-ylamino)quinazolin-2-ylthio)phenyl)acetamide
CID 45271266
N-(4-(4-(5-methyl-1H-pyrazol-3-ylamino)pyrimidin-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-pyridin-4-ylpyrimidin-2-yl]sulfanylphenyl]propanamide?
The IUPAC name of N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-pyridin-4-ylpyrimidin-2-yl]sulfanylphenyl]propanamide (CID 45266961) is N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-pyridin-4-ylpyrimidin-2-yl]sulfanylphenyl]propanamide.
What is the SMILES notation for N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-pyridin-4-ylpyrimidin-2-yl]sulfanylphenyl]propanamide?
The canonical SMILES for N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-pyridin-4-ylpyrimidin-2-yl]sulfanylphenyl]propanamide is CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(-c3ccncc3)n2)cc1.
What is the InChIKey of N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-pyridin-4-ylpyrimidin-2-yl]sulfanylphenyl]propanamide?
The InChIKey is PGYJINWZLJSDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7OS/c1-3-21(30)24-16-4-6-17(7-5-16)31-22-25-18(15-8-10-23-11-9-15)13-19(27-22)26-20-12-14(2)28-29-20/h4-13H,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-pyridin-4-ylpyrimidin-2-yl]sulfanylphenyl]propanamide?
N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-pyridin-4-ylpyrimidin-2-yl]sulfanylphenyl]propanamide has a molecular weight of 431.53 g/mol, XLogP of 4.81, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-pyridin-4-ylpyrimidin-2-yl]sulfanylphenyl]propanamide is sourced from PubChem (CID 45266961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).