N-[4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide

C22H24N8OS2 — CID 86653416

IUPACN-[4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide
SMILESCCC(=O)Nc1ccc(Sc2nc(Nc3ncc(C#N)s3)cc(N3CCN(C)CC3)n2)cc1
InChIInChI=1S/C22H24N8OS2/c1-3-20(31)25-15-4-6-16(7-5-15)32-22-27-18(26-21-24-14-17(13-23)33-21)12-19(28-22)30-10-8-29(2)9-11-30/h4-7,12,14H,3,8-11H2,1-2H3,(H,25,31)(H,24,26,27,28)
InChIKeyNAPYBUXVSPNZAD-UHFFFAOYSA-N
MW480.62 g/mol
LogP3.80
Rot. Bonds7

About N-[4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide

N-[4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide (PubChem CID 86653416) has the molecular formula C22H24N8OS2 and a molecular weight of 480.62 g/mol. Its IUPAC name is N-[4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide.

Molecular Properties

Compound NameN-[4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide
PubChem CID86653416
Molecular FormulaC22H24N8OS2
Molecular Weight480.62 g/mol
Exact Mass480.15
IUPAC NameN-[4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide
SMILESCCC(=O)Nc1ccc(Sc2nc(Nc3ncc(C#N)s3)cc(N3CCN(C)CC3)n2)cc1
InChIInChI=1S/C22H24N8OS2/c1-3-20(31)25-15-4-6-16(7-5-15)32-22-27-18(26-21-24-14-17(13-23)33-21)12-19(28-22)30-10-8-29(2)9-11-30/h4-7,12,14H,3,8-11H2,1-2H3,(H,25,31)(H,24,26,27,28)
InChIKeyNAPYBUXVSPNZAD-UHFFFAOYSA-N
XLogP3.80
TPSA110.07 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.62
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide?
The IUPAC name of N-[4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide (CID 86653416) is N-[4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide.
What is the SMILES notation for N-[4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide?
The canonical SMILES for N-[4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide is CCC(=O)Nc1ccc(Sc2nc(Nc3ncc(C#N)s3)cc(N3CCN(C)CC3)n2)cc1.
What is the InChIKey of N-[4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide?
The InChIKey is NAPYBUXVSPNZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8OS2/c1-3-20(31)25-15-4-6-16(7-5-15)32-22-27-18(26-21-24-14-17(13-23)33-21)12-19(28-22)30-10-8-29(2)9-11-30/h4-7,12,14H,3,8-11H2,1-2H3,(H,25,31)(H,24,26,27,28).
What are the key properties of N-[4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide?
N-[4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide has a molecular weight of 480.62 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide is sourced from PubChem (CID 86653416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).