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

C21H26N6OS — CID 23545854

IUPACN-[4-[4-tert-butyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide
SMILESCCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(C(C)(C)C)n2)cc1
InChIInChI=1S/C21H26N6OS/c1-6-19(28)22-14-7-9-15(10-8-14)29-20-23-16(21(3,4)5)12-17(25-20)24-18-11-13(2)26-27-18/h7-12H,6H2,1-5H3,(H,22,28)(H2,23,24,25,26,27)
InChIKeyKMWZKNHCFZNBFL-UHFFFAOYSA-N
MW410.55 g/mol
LogP5.05
Rot. Bonds6

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

N-[4-[4-tert-butyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide (PubChem CID 23545854) has the molecular formula C21H26N6OS and a molecular weight of 410.55 g/mol. Its IUPAC name is N-[4-[4-tert-butyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide.

Molecular Properties

Compound NameN-[4-[4-tert-butyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide
PubChem CID23545854
Molecular FormulaC21H26N6OS
Molecular Weight410.55 g/mol
Exact Mass410.19
IUPAC NameN-[4-[4-tert-butyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide
SMILESCCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(C(C)(C)C)n2)cc1
InChIInChI=1S/C21H26N6OS/c1-6-19(28)22-14-7-9-15(10-8-14)29-20-23-16(21(3,4)5)12-17(25-20)24-18-11-13(2)26-27-18/h7-12H,6H2,1-5H3,(H,22,28)(H2,23,24,25,26,27)
InChIKeyKMWZKNHCFZNBFL-UHFFFAOYSA-N
XLogP5.05
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.55
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-tert-butyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide?
The IUPAC name of N-[4-[4-tert-butyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide (CID 23545854) is N-[4-[4-tert-butyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide.
What is the SMILES notation for N-[4-[4-tert-butyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide?
The canonical SMILES for N-[4-[4-tert-butyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide is CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(C(C)(C)C)n2)cc1.
What is the InChIKey of N-[4-[4-tert-butyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide?
The InChIKey is KMWZKNHCFZNBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6OS/c1-6-19(28)22-14-7-9-15(10-8-14)29-20-23-16(21(3,4)5)12-17(25-20)24-18-11-13(2)26-27-18/h7-12H,6H2,1-5H3,(H,22,28)(H2,23,24,25,26,27).
What are the key properties of N-[4-[4-tert-butyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide?
N-[4-[4-tert-butyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide has a molecular weight of 410.55 g/mol, XLogP of 5.05, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-tert-butyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide is sourced from PubChem (CID 23545854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).