1-cyclopropyl-2-[4-[4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone

C28H34N8O3S — CID 158115388

IUPAC1-cyclopropyl-2-[4-[4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone
SMILESO=C(Cc1ccc(Sc2nc(Nc3ccn[nH]3)cc(N3CCN(CC(=O)N4CCOCC4)CC3)n2)cc1)C1CC1
InChIInChI=1S/C28H34N8O3S/c37-23(21-3-4-21)17-20-1-5-22(6-2-20)40-28-31-25(30-24-7-8-29-33-24)18-26(32-28)35-11-9-34(10-12-35)19-27(38)36-13-15-39-16-14-36/h1-2,5-8,18,21H,3-4,9-17,19H2,(H2,29,30,31,32,33)
InChIKeyZWDZZAWNKACVFK-UHFFFAOYSA-N
MW562.70 g/mol
LogP2.60
Rot. Bonds10

About 1-cyclopropyl-2-[4-[4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone

1-cyclopropyl-2-[4-[4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone (PubChem CID 158115388) has the molecular formula C28H34N8O3S and a molecular weight of 562.70 g/mol. Its IUPAC name is 1-cyclopropyl-2-[4-[4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone.

Molecular Properties

Compound Name1-cyclopropyl-2-[4-[4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone
PubChem CID158115388
Molecular FormulaC28H34N8O3S
Molecular Weight562.70 g/mol
Exact Mass562.25
IUPAC Name1-cyclopropyl-2-[4-[4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone
SMILESO=C(Cc1ccc(Sc2nc(Nc3ccn[nH]3)cc(N3CCN(CC(=O)N4CCOCC4)CC3)n2)cc1)C1CC1
InChIInChI=1S/C28H34N8O3S/c37-23(21-3-4-21)17-20-1-5-22(6-2-20)40-28-31-25(30-24-7-8-29-33-24)18-26(32-28)35-11-9-34(10-12-35)19-27(38)36-13-15-39-16-14-36/h1-2,5-8,18,21H,3-4,9-17,19H2,(H2,29,30,31,32,33)
InChIKeyZWDZZAWNKACVFK-UHFFFAOYSA-N
XLogP2.60
TPSA119.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.70
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-cyclopropyl-2-[4-[4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[4-[4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone?
The IUPAC name of 1-cyclopropyl-2-[4-[4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone (CID 158115388) is 1-cyclopropyl-2-[4-[4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone.
What is the SMILES notation for 1-cyclopropyl-2-[4-[4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone?
The canonical SMILES for 1-cyclopropyl-2-[4-[4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone is O=C(Cc1ccc(Sc2nc(Nc3ccn[nH]3)cc(N3CCN(CC(=O)N4CCOCC4)CC3)n2)cc1)C1CC1.
What is the InChIKey of 1-cyclopropyl-2-[4-[4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone?
The InChIKey is ZWDZZAWNKACVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O3S/c37-23(21-3-4-21)17-20-1-5-22(6-2-20)40-28-31-25(30-24-7-8-29-33-24)18-26(32-28)35-11-9-34(10-12-35)19-27(38)36-13-15-39-16-14-36/h1-2,5-8,18,21H,3-4,9-17,19H2,(H2,29,30,31,32,33).
What are the key properties of 1-cyclopropyl-2-[4-[4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone?
1-cyclopropyl-2-[4-[4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone has a molecular weight of 562.70 g/mol, XLogP of 2.60, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[4-[4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone is sourced from PubChem (CID 158115388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).