4-[4-(3-fluorophenyl)-3-sulfanylpiperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidine-5-carbonitrile

C22H18FN7S — CID 155405308

IUPAC4-[4-(3-fluorophenyl)-3-sulfanylpiperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(-c2ccnc3[nH]ccc23)nc1N1CCN(c2cccc(F)c2)C(S)C1
InChIInChI=1S/C22H18FN7S/c23-15-2-1-3-16(10-15)30-9-8-29(13-19(30)31)22-14(11-24)12-27-21(28-22)18-5-7-26-20-17(18)4-6-25-20/h1-7,10,12,19,31H,8-9,13H2,(H,25,26)
InChIKeyBTYXTZHUKIMYMQ-UHFFFAOYSA-N
MW431.50 g/mol
LogP3.61
Rot. Bonds3

About 4-[4-(3-fluorophenyl)-3-sulfanylpiperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidine-5-carbonitrile

4-[4-(3-fluorophenyl)-3-sulfanylpiperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidine-5-carbonitrile (PubChem CID 155405308) has the molecular formula C22H18FN7S and a molecular weight of 431.50 g/mol. Its IUPAC name is 4-[4-(3-fluorophenyl)-3-sulfanylpiperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[4-(3-fluorophenyl)-3-sulfanylpiperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidine-5-carbonitrile
PubChem CID155405308
Molecular FormulaC22H18FN7S
Molecular Weight431.50 g/mol
Exact Mass431.13
IUPAC Name4-[4-(3-fluorophenyl)-3-sulfanylpiperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(-c2ccnc3[nH]ccc23)nc1N1CCN(c2cccc(F)c2)C(S)C1
InChIInChI=1S/C22H18FN7S/c23-15-2-1-3-16(10-15)30-9-8-29(13-19(30)31)22-14(11-24)12-27-21(28-22)18-5-7-26-20-17(18)4-6-25-20/h1-7,10,12,19,31H,8-9,13H2,(H,25,26)
InChIKeyBTYXTZHUKIMYMQ-UHFFFAOYSA-N
XLogP3.61
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-fluorophenyl)-3-sulfanylpiperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidine-5-carbonitrile?
The IUPAC name of 4-[4-(3-fluorophenyl)-3-sulfanylpiperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidine-5-carbonitrile (CID 155405308) is 4-[4-(3-fluorophenyl)-3-sulfanylpiperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[4-(3-fluorophenyl)-3-sulfanylpiperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[4-(3-fluorophenyl)-3-sulfanylpiperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidine-5-carbonitrile is N#Cc1cnc(-c2ccnc3[nH]ccc23)nc1N1CCN(c2cccc(F)c2)C(S)C1.
What is the InChIKey of 4-[4-(3-fluorophenyl)-3-sulfanylpiperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidine-5-carbonitrile?
The InChIKey is BTYXTZHUKIMYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN7S/c23-15-2-1-3-16(10-15)30-9-8-29(13-19(30)31)22-14(11-24)12-27-21(28-22)18-5-7-26-20-17(18)4-6-25-20/h1-7,10,12,19,31H,8-9,13H2,(H,25,26).
What are the key properties of 4-[4-(3-fluorophenyl)-3-sulfanylpiperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidine-5-carbonitrile?
4-[4-(3-fluorophenyl)-3-sulfanylpiperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidine-5-carbonitrile has a molecular weight of 431.50 g/mol, XLogP of 3.61, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-fluorophenyl)-3-sulfanylpiperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 155405308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).