1-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]-N-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide

C28H30N10O3 — CID 58196568

IUPAC1-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]-N-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)nc(-n4cnc5cc(C(=O)NCCCN6CCCC6)ccc54)nc23)C(=O)N1
InChIInChI=1S/C28H30N10O3/c39-23-14-18(26(41)33-23)12-19-15-31-38-24(19)34-27(35-28(38)32-20-5-6-20)37-16-30-21-13-17(4-7-22(21)37)25(40)29-8-3-11-36-9-1-2-10-36/h4,7,12-13,15-16,20H,1-3,5-6,8-11,14H2,(H,29,40)(H,32,34,35)(H,33,39,41)/b18-12+
InChIKeyZCVMSUVCIODTCK-LDADJPATSA-N
MW554.62 g/mol
LogP1.68
Rot. Bonds9

About 1-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]-N-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide

1-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]-N-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide (PubChem CID 58196568) has the molecular formula C28H30N10O3 and a molecular weight of 554.62 g/mol. Its IUPAC name is 1-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]-N-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]-N-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide
PubChem CID58196568
Molecular FormulaC28H30N10O3
Molecular Weight554.62 g/mol
Exact Mass554.25
IUPAC Name1-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]-N-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)nc(-n4cnc5cc(C(=O)NCCCN6CCCC6)ccc54)nc23)C(=O)N1
InChIInChI=1S/C28H30N10O3/c39-23-14-18(26(41)33-23)12-19-15-31-38-24(19)34-27(35-28(38)32-20-5-6-20)37-16-30-21-13-17(4-7-22(21)37)25(40)29-8-3-11-36-9-1-2-10-36/h4,7,12-13,15-16,20H,1-3,5-6,8-11,14H2,(H,29,40)(H,32,34,35)(H,33,39,41)/b18-12+
InChIKeyZCVMSUVCIODTCK-LDADJPATSA-N
XLogP1.68
TPSA151.44 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.62
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]-N-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide?
The IUPAC name of 1-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]-N-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide (CID 58196568) is 1-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]-N-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 1-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]-N-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide?
The canonical SMILES for 1-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]-N-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide is O=C1C/C(=C\c2cnn3c(NC4CC4)nc(-n4cnc5cc(C(=O)NCCCN6CCCC6)ccc54)nc23)C(=O)N1.
What is the InChIKey of 1-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]-N-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide?
The InChIKey is ZCVMSUVCIODTCK-LDADJPATSA-N. The full InChI is InChI=1S/C28H30N10O3/c39-23-14-18(26(41)33-23)12-19-15-31-38-24(19)34-27(35-28(38)32-20-5-6-20)37-16-30-21-13-17(4-7-22(21)37)25(40)29-8-3-11-36-9-1-2-10-36/h4,7,12-13,15-16,20H,1-3,5-6,8-11,14H2,(H,29,40)(H,32,34,35)(H,33,39,41)/b18-12+.
What are the key properties of 1-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]-N-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide?
1-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]-N-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide has a molecular weight of 554.62 g/mol, XLogP of 1.68, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]-N-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 58196568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).