8-ethyl-N-piperidin-3-yl-6-[4-(pyrrolidin-1-ylsulfanylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]quinazolin-2-amine

C25H31N9S — CID 156822778

IUPAC8-ethyl-N-piperidin-3-yl-6-[4-(pyrrolidin-1-ylsulfanylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]quinazolin-2-amine
SMILESCCc1cc(-c2ccc3c(NSN4CCCC4)ncnn23)cc2cnc(NC3CCCNC3)nc12
InChIInChI=1S/C25H31N9S/c1-2-17-12-18(13-19-14-27-25(31-23(17)19)30-20-6-5-9-26-15-20)21-7-8-22-24(28-16-29-34(21)22)32-35-33-10-3-4-11-33/h7-8,12-14,16,20,26H,2-6,9-11,15H2,1H3,(H,27,30,31)(H,28,29,32)
InChIKeyDGDJEDSJAJINRW-UHFFFAOYSA-N
MW489.65 g/mol
LogP4.14
Rot. Bonds7

About 8-ethyl-N-piperidin-3-yl-6-[4-(pyrrolidin-1-ylsulfanylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]quinazolin-2-amine

8-ethyl-N-piperidin-3-yl-6-[4-(pyrrolidin-1-ylsulfanylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]quinazolin-2-amine (PubChem CID 156822778) has the molecular formula C25H31N9S and a molecular weight of 489.65 g/mol. Its IUPAC name is 8-ethyl-N-piperidin-3-yl-6-[4-(pyrrolidin-1-ylsulfanylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]quinazolin-2-amine.

Molecular Properties

Compound Name8-ethyl-N-piperidin-3-yl-6-[4-(pyrrolidin-1-ylsulfanylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]quinazolin-2-amine
PubChem CID156822778
Molecular FormulaC25H31N9S
Molecular Weight489.65 g/mol
Exact Mass489.24
IUPAC Name8-ethyl-N-piperidin-3-yl-6-[4-(pyrrolidin-1-ylsulfanylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]quinazolin-2-amine
SMILESCCc1cc(-c2ccc3c(NSN4CCCC4)ncnn23)cc2cnc(NC3CCCNC3)nc12
InChIInChI=1S/C25H31N9S/c1-2-17-12-18(13-19-14-27-25(31-23(17)19)30-20-6-5-9-26-15-20)21-7-8-22-24(28-16-29-34(21)22)32-35-33-10-3-4-11-33/h7-8,12-14,16,20,26H,2-6,9-11,15H2,1H3,(H,27,30,31)(H,28,29,32)
InChIKeyDGDJEDSJAJINRW-UHFFFAOYSA-N
XLogP4.14
TPSA95.30 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.65
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-ethyl-N-piperidin-3-yl-6-[4-(pyrrolidin-1-ylsulfanylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]quinazolin-2-amine?
The IUPAC name of 8-ethyl-N-piperidin-3-yl-6-[4-(pyrrolidin-1-ylsulfanylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]quinazolin-2-amine (CID 156822778) is 8-ethyl-N-piperidin-3-yl-6-[4-(pyrrolidin-1-ylsulfanylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]quinazolin-2-amine.
What is the SMILES notation for 8-ethyl-N-piperidin-3-yl-6-[4-(pyrrolidin-1-ylsulfanylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]quinazolin-2-amine?
The canonical SMILES for 8-ethyl-N-piperidin-3-yl-6-[4-(pyrrolidin-1-ylsulfanylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]quinazolin-2-amine is CCc1cc(-c2ccc3c(NSN4CCCC4)ncnn23)cc2cnc(NC3CCCNC3)nc12.
What is the InChIKey of 8-ethyl-N-piperidin-3-yl-6-[4-(pyrrolidin-1-ylsulfanylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]quinazolin-2-amine?
The InChIKey is DGDJEDSJAJINRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N9S/c1-2-17-12-18(13-19-14-27-25(31-23(17)19)30-20-6-5-9-26-15-20)21-7-8-22-24(28-16-29-34(21)22)32-35-33-10-3-4-11-33/h7-8,12-14,16,20,26H,2-6,9-11,15H2,1H3,(H,27,30,31)(H,28,29,32).
What are the key properties of 8-ethyl-N-piperidin-3-yl-6-[4-(pyrrolidin-1-ylsulfanylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]quinazolin-2-amine?
8-ethyl-N-piperidin-3-yl-6-[4-(pyrrolidin-1-ylsulfanylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]quinazolin-2-amine has a molecular weight of 489.65 g/mol, XLogP of 4.14, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-N-piperidin-3-yl-6-[4-(pyrrolidin-1-ylsulfanylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]quinazolin-2-amine is sourced from PubChem (CID 156822778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).