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

C22H25N7OS — CID 158029282

IUPAC1-cyclopropyl-2-[4-[4-piperazin-1-yl-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone
SMILESO=C(Cc1ccc(Sc2nc(Nc3ccn[nH]3)cc(N3CCNCC3)n2)cc1)C1CC1
InChIInChI=1S/C22H25N7OS/c30-18(16-3-4-16)13-15-1-5-17(6-2-15)31-22-26-20(25-19-7-8-24-28-19)14-21(27-22)29-11-9-23-10-12-29/h1-2,5-8,14,16,23H,3-4,9-13H2,(H2,24,25,26,27,28)
InChIKeyQORLLTLDJNDKDR-UHFFFAOYSA-N
MW435.56 g/mol
LogP3.03
Rot. Bonds8

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

1-cyclopropyl-2-[4-[4-piperazin-1-yl-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone (PubChem CID 158029282) has the molecular formula C22H25N7OS and a molecular weight of 435.56 g/mol. Its IUPAC name is 1-cyclopropyl-2-[4-[4-piperazin-1-yl-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone.

Molecular Properties

Compound Name1-cyclopropyl-2-[4-[4-piperazin-1-yl-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone
PubChem CID158029282
Molecular FormulaC22H25N7OS
Molecular Weight435.56 g/mol
Exact Mass435.18
IUPAC Name1-cyclopropyl-2-[4-[4-piperazin-1-yl-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone
SMILESO=C(Cc1ccc(Sc2nc(Nc3ccn[nH]3)cc(N3CCNCC3)n2)cc1)C1CC1
InChIInChI=1S/C22H25N7OS/c30-18(16-3-4-16)13-15-1-5-17(6-2-15)31-22-26-20(25-19-7-8-24-28-19)14-21(27-22)29-11-9-23-10-12-29/h1-2,5-8,14,16,23H,3-4,9-13H2,(H2,24,25,26,27,28)
InChIKeyQORLLTLDJNDKDR-UHFFFAOYSA-N
XLogP3.03
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.56
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[4-[4-piperazin-1-yl-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone?
The IUPAC name of 1-cyclopropyl-2-[4-[4-piperazin-1-yl-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone (CID 158029282) is 1-cyclopropyl-2-[4-[4-piperazin-1-yl-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone.
What is the SMILES notation for 1-cyclopropyl-2-[4-[4-piperazin-1-yl-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone?
The canonical SMILES for 1-cyclopropyl-2-[4-[4-piperazin-1-yl-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone is O=C(Cc1ccc(Sc2nc(Nc3ccn[nH]3)cc(N3CCNCC3)n2)cc1)C1CC1.
What is the InChIKey of 1-cyclopropyl-2-[4-[4-piperazin-1-yl-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone?
The InChIKey is QORLLTLDJNDKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7OS/c30-18(16-3-4-16)13-15-1-5-17(6-2-15)31-22-26-20(25-19-7-8-24-28-19)14-21(27-22)29-11-9-23-10-12-29/h1-2,5-8,14,16,23H,3-4,9-13H2,(H2,24,25,26,27,28).
What are the key properties of 1-cyclopropyl-2-[4-[4-piperazin-1-yl-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone?
1-cyclopropyl-2-[4-[4-piperazin-1-yl-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone has a molecular weight of 435.56 g/mol, XLogP of 3.03, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[4-[4-piperazin-1-yl-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone is sourced from PubChem (CID 158029282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).