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

C20H22N6OS — CID 45269587

IUPACN-[4-[4-cyclopropyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide
SMILESCCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(C3CC3)n2)cc1
InChIInChI=1S/C20H22N6OS/c1-3-19(27)21-14-6-8-15(9-7-14)28-20-22-16(13-4-5-13)11-17(24-20)23-18-10-12(2)25-26-18/h6-11,13H,3-5H2,1-2H3,(H,21,27)(H2,22,23,24,25,26)
InChIKeyAGHMFEHJWZVACU-UHFFFAOYSA-N
MW394.50 g/mol
LogP4.63
Rot. Bonds7

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

N-[4-[4-cyclopropyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide (PubChem CID 45269587) has the molecular formula C20H22N6OS and a molecular weight of 394.50 g/mol. Its IUPAC name is N-[4-[4-cyclopropyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide.

Molecular Properties

Compound NameN-[4-[4-cyclopropyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide
PubChem CID45269587
Molecular FormulaC20H22N6OS
Molecular Weight394.50 g/mol
Exact Mass394.16
IUPAC NameN-[4-[4-cyclopropyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide
SMILESCCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(C3CC3)n2)cc1
InChIInChI=1S/C20H22N6OS/c1-3-19(27)21-14-6-8-15(9-7-14)28-20-22-16(13-4-5-13)11-17(24-20)23-18-10-12(2)25-26-18/h6-11,13H,3-5H2,1-2H3,(H,21,27)(H2,22,23,24,25,26)
InChIKeyAGHMFEHJWZVACU-UHFFFAOYSA-N
XLogP4.63
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-cyclopropyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide?
The IUPAC name of N-[4-[4-cyclopropyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide (CID 45269587) is N-[4-[4-cyclopropyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide.
What is the SMILES notation for N-[4-[4-cyclopropyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide?
The canonical SMILES for N-[4-[4-cyclopropyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide is CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(C3CC3)n2)cc1.
What is the InChIKey of N-[4-[4-cyclopropyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide?
The InChIKey is AGHMFEHJWZVACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6OS/c1-3-19(27)21-14-6-8-15(9-7-14)28-20-22-16(13-4-5-13)11-17(24-20)23-18-10-12(2)25-26-18/h6-11,13H,3-5H2,1-2H3,(H,21,27)(H2,22,23,24,25,26).
What are the key properties of N-[4-[4-cyclopropyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide?
N-[4-[4-cyclopropyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide has a molecular weight of 394.50 g/mol, XLogP of 4.63, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-cyclopropyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide is sourced from PubChem (CID 45269587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).