N-[4-[(E)-ethylidene(morpholin-4-yl)-λ4-sulfanyl]phenyl]-5-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine

C25H27N5OS — CID 142946933

IUPACN-[4-[(E)-ethylidene(morpholin-4-yl)-λ4-sulfanyl]phenyl]-5-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESC/C=S(\c1ccc(Nc2cc(-c3cccc(C)c3)nc3ccnn23)cc1)N1CCOCC1
InChIInChI=1S/C25H27N5OS/c1-3-32(29-13-15-31-16-14-29)22-9-7-21(8-10-22)27-25-18-23(20-6-4-5-19(2)17-20)28-24-11-12-26-30(24)25/h3-12,17-18,27H,13-16H2,1-2H3
InChIKeyZVLSEJIUFRFGHP-UHFFFAOYSA-N
MW445.59 g/mol
LogP5.15
Rot. Bonds5

About N-[4-[(E)-ethylidene(morpholin-4-yl)-λ4-sulfanyl]phenyl]-5-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine

N-[4-[(E)-ethylidene(morpholin-4-yl)-λ4-sulfanyl]phenyl]-5-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 142946933) has the molecular formula C25H27N5OS and a molecular weight of 445.59 g/mol. Its IUPAC name is N-[4-[(E)-ethylidene(morpholin-4-yl)-λ4-sulfanyl]phenyl]-5-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound NameN-[4-[(E)-ethylidene(morpholin-4-yl)-λ4-sulfanyl]phenyl]-5-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID142946933
Molecular FormulaC25H27N5OS
Molecular Weight445.59 g/mol
Exact Mass445.19
IUPAC NameN-[4-[(E)-ethylidene(morpholin-4-yl)-λ4-sulfanyl]phenyl]-5-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESC/C=S(\c1ccc(Nc2cc(-c3cccc(C)c3)nc3ccnn23)cc1)N1CCOCC1
InChIInChI=1S/C25H27N5OS/c1-3-32(29-13-15-31-16-14-29)22-9-7-21(8-10-22)27-25-18-23(20-6-4-5-19(2)17-20)28-24-11-12-26-30(24)25/h3-12,17-18,27H,13-16H2,1-2H3
InChIKeyZVLSEJIUFRFGHP-UHFFFAOYSA-N
XLogP5.15
TPSA54.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.59
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-ethylidene(morpholin-4-yl)-λ4-sulfanyl]phenyl]-5-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of N-[4-[(E)-ethylidene(morpholin-4-yl)-λ4-sulfanyl]phenyl]-5-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 142946933) is N-[4-[(E)-ethylidene(morpholin-4-yl)-λ4-sulfanyl]phenyl]-5-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for N-[4-[(E)-ethylidene(morpholin-4-yl)-λ4-sulfanyl]phenyl]-5-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for N-[4-[(E)-ethylidene(morpholin-4-yl)-λ4-sulfanyl]phenyl]-5-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine is C/C=S(\c1ccc(Nc2cc(-c3cccc(C)c3)nc3ccnn23)cc1)N1CCOCC1.
What is the InChIKey of N-[4-[(E)-ethylidene(morpholin-4-yl)-λ4-sulfanyl]phenyl]-5-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is ZVLSEJIUFRFGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5OS/c1-3-32(29-13-15-31-16-14-29)22-9-7-21(8-10-22)27-25-18-23(20-6-4-5-19(2)17-20)28-24-11-12-26-30(24)25/h3-12,17-18,27H,13-16H2,1-2H3.
What are the key properties of N-[4-[(E)-ethylidene(morpholin-4-yl)-λ4-sulfanyl]phenyl]-5-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine?
N-[4-[(E)-ethylidene(morpholin-4-yl)-λ4-sulfanyl]phenyl]-5-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 445.59 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-ethylidene(morpholin-4-yl)-λ4-sulfanyl]phenyl]-5-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 142946933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).