[amino-(3-amino-2-pyridinyl)amino] 7-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate

C23H22F2N6O4 — CID 134303003

IUPAC[amino-(3-amino-2-pyridinyl)amino] 7-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate
SMILESC#CC1(NC(=O)C(=O)c2c(C)c(C(=O)ON(N)c3ncccc3N)n3c2CC2CC23)CC(F)(F)C1
InChIInChI=1S/C23H22F2N6O4/c1-3-22(9-23(24,25)10-22)29-20(33)18(32)16-11(2)17(30-14-7-12(14)8-15(16)30)21(34)35-31(27)19-13(26)5-4-6-28-19/h1,4-6,12,14H,7-10,26-27H2,2H3,(H,29,33)
InChIKeyHDNGAFJECLAYEJ-UHFFFAOYSA-N
MW484.46 g/mol
LogP1.44
Rot. Bonds6

About [amino-(3-amino-2-pyridinyl)amino] 7-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate

[amino-(3-amino-2-pyridinyl)amino] 7-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate (PubChem CID 134303003) has the molecular formula C23H22F2N6O4 and a molecular weight of 484.46 g/mol. Its IUPAC name is [amino-(3-amino-2-pyridinyl)amino] 7-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate.

Molecular Properties

Compound Name[amino-(3-amino-2-pyridinyl)amino] 7-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate
PubChem CID134303003
Molecular FormulaC23H22F2N6O4
Molecular Weight484.46 g/mol
Exact Mass484.17
IUPAC Name[amino-(3-amino-2-pyridinyl)amino] 7-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate
SMILESC#CC1(NC(=O)C(=O)c2c(C)c(C(=O)ON(N)c3ncccc3N)n3c2CC2CC23)CC(F)(F)C1
InChIInChI=1S/C23H22F2N6O4/c1-3-22(9-23(24,25)10-22)29-20(33)18(32)16-11(2)17(30-14-7-12(14)8-15(16)30)21(34)35-31(27)19-13(26)5-4-6-28-19/h1,4-6,12,14H,7-10,26-27H2,2H3,(H,29,33)
InChIKeyHDNGAFJECLAYEJ-UHFFFAOYSA-N
XLogP1.44
TPSA145.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.46
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [amino-(3-amino-2-pyridinyl)amino] 7-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate?
The IUPAC name of [amino-(3-amino-2-pyridinyl)amino] 7-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate (CID 134303003) is [amino-(3-amino-2-pyridinyl)amino] 7-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate.
What is the SMILES notation for [amino-(3-amino-2-pyridinyl)amino] 7-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate?
The canonical SMILES for [amino-(3-amino-2-pyridinyl)amino] 7-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate is C#CC1(NC(=O)C(=O)c2c(C)c(C(=O)ON(N)c3ncccc3N)n3c2CC2CC23)CC(F)(F)C1.
What is the InChIKey of [amino-(3-amino-2-pyridinyl)amino] 7-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate?
The InChIKey is HDNGAFJECLAYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N6O4/c1-3-22(9-23(24,25)10-22)29-20(33)18(32)16-11(2)17(30-14-7-12(14)8-15(16)30)21(34)35-31(27)19-13(26)5-4-6-28-19/h1,4-6,12,14H,7-10,26-27H2,2H3,(H,29,33).
What are the key properties of [amino-(3-amino-2-pyridinyl)amino] 7-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate?
[amino-(3-amino-2-pyridinyl)amino] 7-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate has a molecular weight of 484.46 g/mol, XLogP of 1.44, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-(3-amino-2-pyridinyl)amino] 7-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate is sourced from PubChem (CID 134303003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).