4-acetyl-1-[3-[4-amino-5-(2-propyl-1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one

C26H29N7O2S — CID 130363270

IUPAC4-acetyl-1-[3-[4-amino-5-(2-propyl-1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one
SMILESCCCc1ncc(-c2cc(-c3cccc(N4CCN(C(C)=O)C(C)(C)C4=O)c3)n3ncnc(N)c23)s1
InChIInChI=1S/C26H29N7O2S/c1-5-7-22-28-14-21(36-22)19-13-20(33-23(19)24(27)29-15-30-33)17-8-6-9-18(12-17)31-10-11-32(16(2)34)26(3,4)25(31)35/h6,8-9,12-15H,5,7,10-11H2,1-4H3,(H2,27,29,30)
InChIKeyRCPDTIHHEBDAHP-UHFFFAOYSA-N
MW503.63 g/mol
LogP4.03
Rot. Bonds5

About 4-acetyl-1-[3-[4-amino-5-(2-propyl-1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one

4-acetyl-1-[3-[4-amino-5-(2-propyl-1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one (PubChem CID 130363270) has the molecular formula C26H29N7O2S and a molecular weight of 503.63 g/mol. Its IUPAC name is 4-acetyl-1-[3-[4-amino-5-(2-propyl-1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-acetyl-1-[3-[4-amino-5-(2-propyl-1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one
PubChem CID130363270
Molecular FormulaC26H29N7O2S
Molecular Weight503.63 g/mol
Exact Mass503.21
IUPAC Name4-acetyl-1-[3-[4-amino-5-(2-propyl-1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one
SMILESCCCc1ncc(-c2cc(-c3cccc(N4CCN(C(C)=O)C(C)(C)C4=O)c3)n3ncnc(N)c23)s1
InChIInChI=1S/C26H29N7O2S/c1-5-7-22-28-14-21(36-22)19-13-20(33-23(19)24(27)29-15-30-33)17-8-6-9-18(12-17)31-10-11-32(16(2)34)26(3,4)25(31)35/h6,8-9,12-15H,5,7,10-11H2,1-4H3,(H2,27,29,30)
InChIKeyRCPDTIHHEBDAHP-UHFFFAOYSA-N
XLogP4.03
TPSA109.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.63
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-acetyl-1-[3-[4-amino-5-(2-propyl-1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1-[3-[4-amino-5-(2-propyl-1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-acetyl-1-[3-[4-amino-5-(2-propyl-1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one (CID 130363270) is 4-acetyl-1-[3-[4-amino-5-(2-propyl-1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-acetyl-1-[3-[4-amino-5-(2-propyl-1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-acetyl-1-[3-[4-amino-5-(2-propyl-1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one is CCCc1ncc(-c2cc(-c3cccc(N4CCN(C(C)=O)C(C)(C)C4=O)c3)n3ncnc(N)c23)s1.
What is the InChIKey of 4-acetyl-1-[3-[4-amino-5-(2-propyl-1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one?
The InChIKey is RCPDTIHHEBDAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O2S/c1-5-7-22-28-14-21(36-22)19-13-20(33-23(19)24(27)29-15-30-33)17-8-6-9-18(12-17)31-10-11-32(16(2)34)26(3,4)25(31)35/h6,8-9,12-15H,5,7,10-11H2,1-4H3,(H2,27,29,30).
What are the key properties of 4-acetyl-1-[3-[4-amino-5-(2-propyl-1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one?
4-acetyl-1-[3-[4-amino-5-(2-propyl-1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 503.63 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-1-[3-[4-amino-5-(2-propyl-1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 130363270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).