1-[3-fluoro-5-[2-(5-pyrazin-2-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine

About 1-[3-fluoro-5-[2-(5-pyrazin-2-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine

1-[3-fluoro-5-[2-(5-pyrazin-2-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine (PubChem CID 145247092) has the molecular formula C27H23FN8S and a molecular weight of 510.60 g/mol. Its IUPAC name is 1-[3-fluoro-5-[2-(5-pyrazin-2-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine.

Molecular Properties

Compound Name	1-[3-fluoro-5-[2-(5-pyrazin-2-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine
PubChem CID	145247092
Molecular Formula	C27H23FN8S
Molecular Weight	510.60 g/mol
Exact Mass	510.18
IUPAC Name	1-[3-fluoro-5-[2-(5-pyrazin-2-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine
SMILES	C=S(=C)(C)NCc1cc(F)cc(-c2cncc3[nH]c(-c4[nH]nc5ncc(-c6cnccn6)cc45)cc23)c1
InChI	InChI=1S/C27H23FN8S/c1-37(2,3)33-11-16-6-17(8-19(28)7-16)22-13-30-15-25-20(22)10-23(34-25)26-21-9-18(12-32-27(21)36-35-26)24-14-29-4-5-31-24/h4-10,12-15,33-34H,1-2,11H2,3H3,(H,32,35,36)
InChIKey	AJUYHFBSAPSBTP-UHFFFAOYSA-N
XLogP	5.07
TPSA	108.06 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.60
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-5-[2-(5-pyrazin-2-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine?

The IUPAC name of 1-[3-fluoro-5-[2-(5-pyrazin-2-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine (CID 145247092) is 1-[3-fluoro-5-[2-(5-pyrazin-2-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine.

What is the SMILES notation for 1-[3-fluoro-5-[2-(5-pyrazin-2-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine?

The canonical SMILES for 1-[3-fluoro-5-[2-(5-pyrazin-2-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine is C=S(=C)(C)NCc1cc(F)cc(-c2cncc3[nH]c(-c4[nH]nc5ncc(-c6cnccn6)cc45)cc23)c1.

What is the InChIKey of 1-[3-fluoro-5-[2-(5-pyrazin-2-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine?

The InChIKey is AJUYHFBSAPSBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN8S/c1-37(2,3)33-11-16-6-17(8-19(28)7-16)22-13-30-15-25-20(22)10-23(34-25)26-21-9-18(12-32-27(21)36-35-26)24-14-29-4-5-31-24/h4-10,12-15,33-34H,1-2,11H2,3H3,(H,32,35,36).

What are the key properties of 1-[3-fluoro-5-[2-(5-pyrazin-2-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine?

1-[3-fluoro-5-[2-(5-pyrazin-2-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine has a molecular weight of 510.60 g/mol, XLogP of 5.07, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-fluoro-5-[2-(5-pyrazin-2-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine is sourced from PubChem (CID 145247092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).