N-[5-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]sulfanylmethanamine

C27H26N6S — CID 167058498

IUPACN-[5-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]sulfanylmethanamine
SMILESCNSc1cccc2c(-c3cnn4cc(-c5ccc(N6CCNCC6)cc5)cnc34)cccc12
InChIInChI=1S/C27H26N6S/c1-28-34-26-7-3-5-22-23(4-2-6-24(22)26)25-17-31-33-18-20(16-30-27(25)33)19-8-10-21(11-9-19)32-14-12-29-13-15-32/h2-11,16-18,28-29H,12-15H2,1H3
InChIKeyGBJUSHGNVKKRGN-UHFFFAOYSA-N
MW466.61 g/mol
LogP4.85
Rot. Bonds5

About N-[5-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]sulfanylmethanamine

N-[5-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]sulfanylmethanamine (PubChem CID 167058498) has the molecular formula C27H26N6S and a molecular weight of 466.61 g/mol. Its IUPAC name is N-[5-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]sulfanylmethanamine.

Molecular Properties

Compound NameN-[5-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]sulfanylmethanamine
PubChem CID167058498
Molecular FormulaC27H26N6S
Molecular Weight466.61 g/mol
Exact Mass466.19
IUPAC NameN-[5-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]sulfanylmethanamine
SMILESCNSc1cccc2c(-c3cnn4cc(-c5ccc(N6CCNCC6)cc5)cnc34)cccc12
InChIInChI=1S/C27H26N6S/c1-28-34-26-7-3-5-22-23(4-2-6-24(22)26)25-17-31-33-18-20(16-30-27(25)33)19-8-10-21(11-9-19)32-14-12-29-13-15-32/h2-11,16-18,28-29H,12-15H2,1H3
InChIKeyGBJUSHGNVKKRGN-UHFFFAOYSA-N
XLogP4.85
TPSA57.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-1-[5-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]ethenamine
CID 167566973
N,N-dimethyl-5-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxamide
CID 118664711
4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline chloride
CID 146018845
ethane;[4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinolin-8-yl]methanamine
CID 144728106
7-ethyl-4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 167584329
3-(3,4-dimethoxy-5-methylphenyl)-6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine
CID 130188353
4-[6-(4-imidazolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-2-amine
CID 163296473
N'-hydroxy-4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]benzenecarboximidamide
CID 140797509
N-[4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinolin-7-yl]acetamide;N-[4-[6-(4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinolin-7-yl]acetamide
CID 158576099
5-[6-(4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxamide;5-[6-(4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid
CID 159256004
dimethyl-[3-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-5-(trifluoromethyl)phenyl]sulfanium
CID 163291590
ethane;5-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid
CID 145001741

Frequently Asked Questions

What is the IUPAC name of N-[5-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]sulfanylmethanamine?
The IUPAC name of N-[5-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]sulfanylmethanamine (CID 167058498) is N-[5-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]sulfanylmethanamine.
What is the SMILES notation for N-[5-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]sulfanylmethanamine?
The canonical SMILES for N-[5-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]sulfanylmethanamine is CNSc1cccc2c(-c3cnn4cc(-c5ccc(N6CCNCC6)cc5)cnc34)cccc12.
What is the InChIKey of N-[5-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]sulfanylmethanamine?
The InChIKey is GBJUSHGNVKKRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6S/c1-28-34-26-7-3-5-22-23(4-2-6-24(22)26)25-17-31-33-18-20(16-30-27(25)33)19-8-10-21(11-9-19)32-14-12-29-13-15-32/h2-11,16-18,28-29H,12-15H2,1H3.
What are the key properties of N-[5-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]sulfanylmethanamine?
N-[5-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]sulfanylmethanamine has a molecular weight of 466.61 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]sulfanylmethanamine is sourced from PubChem (CID 167058498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).