2-[[5-(2,7-diazaspiro[3.4]octan-2-yl)-2-pyridinyl]amino]sulfanyl-7-[4-(2-methoxyethoxy)phenyl]-N,N-dimethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

C29H34N8O3S — CID 167040404

IUPAC2-[[5-(2,7-diazaspiro[3.4]octan-2-yl)-2-pyridinyl]amino]sulfanyl-7-[4-(2-methoxyethoxy)phenyl]-N,N-dimethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
SMILESCOCCOc1ccc(-c2c(C(=O)N(C)C)cc3cnc(SNc4ccc(N5CC6(CCNC6)C5)cn4)nn23)cc1
InChIInChI=1S/C29H34N8O3S/c1-35(2)27(38)24-14-22-16-32-28(33-37(22)26(24)20-4-7-23(8-5-20)40-13-12-39-3)41-34-25-9-6-21(15-31-25)36-18-29(19-36)10-11-30-17-29/h4-9,14-16,30H,10-13,17-19H2,1-3H3,(H,31,34)
InChIKeyZDZQWCDDTBXZPG-UHFFFAOYSA-N
MW574.71 g/mol
LogP3.44
Rot. Bonds10

About 2-[[5-(2,7-diazaspiro[3.4]octan-2-yl)-2-pyridinyl]amino]sulfanyl-7-[4-(2-methoxyethoxy)phenyl]-N,N-dimethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

2-[[5-(2,7-diazaspiro[3.4]octan-2-yl)-2-pyridinyl]amino]sulfanyl-7-[4-(2-methoxyethoxy)phenyl]-N,N-dimethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (PubChem CID 167040404) has the molecular formula C29H34N8O3S and a molecular weight of 574.71 g/mol. Its IUPAC name is 2-[[5-(2,7-diazaspiro[3.4]octan-2-yl)-2-pyridinyl]amino]sulfanyl-7-[4-(2-methoxyethoxy)phenyl]-N,N-dimethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.

Molecular Properties

Compound Name2-[[5-(2,7-diazaspiro[3.4]octan-2-yl)-2-pyridinyl]amino]sulfanyl-7-[4-(2-methoxyethoxy)phenyl]-N,N-dimethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
PubChem CID167040404
Molecular FormulaC29H34N8O3S
Molecular Weight574.71 g/mol
Exact Mass574.25
IUPAC Name2-[[5-(2,7-diazaspiro[3.4]octan-2-yl)-2-pyridinyl]amino]sulfanyl-7-[4-(2-methoxyethoxy)phenyl]-N,N-dimethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
SMILESCOCCOc1ccc(-c2c(C(=O)N(C)C)cc3cnc(SNc4ccc(N5CC6(CCNC6)C5)cn4)nn23)cc1
InChIInChI=1S/C29H34N8O3S/c1-35(2)27(38)24-14-22-16-32-28(33-37(22)26(24)20-4-7-23(8-5-20)40-13-12-39-3)41-34-25-9-6-21(15-31-25)36-18-29(19-36)10-11-30-17-29/h4-9,14-16,30H,10-13,17-19H2,1-3H3,(H,31,34)
InChIKeyZDZQWCDDTBXZPG-UHFFFAOYSA-N
XLogP3.44
TPSA109.15 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.71
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,7-diazaspiro[3.4]octan-2-yl)-2-pyridinyl]amino]sulfanyl-7-[4-(2-methoxyethoxy)phenyl]-N,N-dimethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The IUPAC name of 2-[[5-(2,7-diazaspiro[3.4]octan-2-yl)-2-pyridinyl]amino]sulfanyl-7-[4-(2-methoxyethoxy)phenyl]-N,N-dimethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (CID 167040404) is 2-[[5-(2,7-diazaspiro[3.4]octan-2-yl)-2-pyridinyl]amino]sulfanyl-7-[4-(2-methoxyethoxy)phenyl]-N,N-dimethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.
What is the SMILES notation for 2-[[5-(2,7-diazaspiro[3.4]octan-2-yl)-2-pyridinyl]amino]sulfanyl-7-[4-(2-methoxyethoxy)phenyl]-N,N-dimethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The canonical SMILES for 2-[[5-(2,7-diazaspiro[3.4]octan-2-yl)-2-pyridinyl]amino]sulfanyl-7-[4-(2-methoxyethoxy)phenyl]-N,N-dimethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is COCCOc1ccc(-c2c(C(=O)N(C)C)cc3cnc(SNc4ccc(N5CC6(CCNC6)C5)cn4)nn23)cc1.
What is the InChIKey of 2-[[5-(2,7-diazaspiro[3.4]octan-2-yl)-2-pyridinyl]amino]sulfanyl-7-[4-(2-methoxyethoxy)phenyl]-N,N-dimethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The InChIKey is ZDZQWCDDTBXZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N8O3S/c1-35(2)27(38)24-14-22-16-32-28(33-37(22)26(24)20-4-7-23(8-5-20)40-13-12-39-3)41-34-25-9-6-21(15-31-25)36-18-29(19-36)10-11-30-17-29/h4-9,14-16,30H,10-13,17-19H2,1-3H3,(H,31,34).
What are the key properties of 2-[[5-(2,7-diazaspiro[3.4]octan-2-yl)-2-pyridinyl]amino]sulfanyl-7-[4-(2-methoxyethoxy)phenyl]-N,N-dimethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
2-[[5-(2,7-diazaspiro[3.4]octan-2-yl)-2-pyridinyl]amino]sulfanyl-7-[4-(2-methoxyethoxy)phenyl]-N,N-dimethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide has a molecular weight of 574.71 g/mol, XLogP of 3.44, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,7-diazaspiro[3.4]octan-2-yl)-2-pyridinyl]amino]sulfanyl-7-[4-(2-methoxyethoxy)phenyl]-N,N-dimethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is sourced from PubChem (CID 167040404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).