N-[(3R)-1-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-2-[N'-[3-(dimethylamino)propyl]-N-ethylcarbamimidoyl]-N-methyltriazole-4-carboxamide

C34H43FN12O — CID 71136460

IUPACN-[(3R)-1-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-2-[N'-[3-(dimethylamino)propyl]-N-ethylcarbamimidoyl]-N-methyltriazole-4-carboxamide
SMILESCCN/C(=N\CCCN(C)C)n1ncc(C(=O)N(C)[C@H](CC)CCc2cc(N)n3ncc(-c4ccc(-c5ccccc5F)nc4)c3n2)n1
InChIInChI=1S/C34H43FN12O/c1-6-25(45(5)33(48)30-22-41-47(43-30)34(37-7-2)38-17-10-18-44(3)4)15-14-24-19-31(36)46-32(42-24)27(21-40-46)23-13-16-29(39-20-23)26-11-8-9-12-28(26)35/h8-9,11-13,16,19-22,25H,6-7,10,14-15,17-18,36H2,1-5H3,(H,37,38)/t25-/m1/s1
InChIKeyAIBRPVCGIHEPPU-RUZDIDTESA-N
MW654.80 g/mol
LogP4.02
Rot. Bonds13

About N-[(3R)-1-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-2-[N'-[3-(dimethylamino)propyl]-N-ethylcarbamimidoyl]-N-methyltriazole-4-carboxamide

N-[(3R)-1-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-2-[N'-[3-(dimethylamino)propyl]-N-ethylcarbamimidoyl]-N-methyltriazole-4-carboxamide (PubChem CID 71136460) has the molecular formula C34H43FN12O and a molecular weight of 654.80 g/mol. Its IUPAC name is N-[(3R)-1-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-2-[N'-[3-(dimethylamino)propyl]-N-ethylcarbamimidoyl]-N-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-2-[N'-[3-(dimethylamino)propyl]-N-ethylcarbamimidoyl]-N-methyltriazole-4-carboxamide
PubChem CID71136460
Molecular FormulaC34H43FN12O
Molecular Weight654.80 g/mol
Exact Mass654.37
IUPAC NameN-[(3R)-1-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-2-[N'-[3-(dimethylamino)propyl]-N-ethylcarbamimidoyl]-N-methyltriazole-4-carboxamide
SMILESCCN/C(=N\CCCN(C)C)n1ncc(C(=O)N(C)[C@H](CC)CCc2cc(N)n3ncc(-c4ccc(-c5ccccc5F)nc4)c3n2)n1
InChIInChI=1S/C34H43FN12O/c1-6-25(45(5)33(48)30-22-41-47(43-30)34(37-7-2)38-17-10-18-44(3)4)15-14-24-19-31(36)46-32(42-24)27(21-40-46)23-13-16-29(39-20-23)26-11-8-9-12-28(26)35/h8-9,11-13,16,19-22,25H,6-7,10,14-15,17-18,36H2,1-5H3,(H,37,38)/t25-/m1/s1
InChIKeyAIBRPVCGIHEPPU-RUZDIDTESA-N
XLogP4.02
TPSA147.75 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.80
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-2-[N'-[3-(dimethylamino)propyl]-N-ethylcarbamimidoyl]-N-methyltriazole-4-carboxamide?
The IUPAC name of N-[(3R)-1-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-2-[N'-[3-(dimethylamino)propyl]-N-ethylcarbamimidoyl]-N-methyltriazole-4-carboxamide (CID 71136460) is N-[(3R)-1-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-2-[N'-[3-(dimethylamino)propyl]-N-ethylcarbamimidoyl]-N-methyltriazole-4-carboxamide.
What is the SMILES notation for N-[(3R)-1-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-2-[N'-[3-(dimethylamino)propyl]-N-ethylcarbamimidoyl]-N-methyltriazole-4-carboxamide?
The canonical SMILES for N-[(3R)-1-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-2-[N'-[3-(dimethylamino)propyl]-N-ethylcarbamimidoyl]-N-methyltriazole-4-carboxamide is CCN/C(=N\CCCN(C)C)n1ncc(C(=O)N(C)[C@H](CC)CCc2cc(N)n3ncc(-c4ccc(-c5ccccc5F)nc4)c3n2)n1.
What is the InChIKey of N-[(3R)-1-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-2-[N'-[3-(dimethylamino)propyl]-N-ethylcarbamimidoyl]-N-methyltriazole-4-carboxamide?
The InChIKey is AIBRPVCGIHEPPU-RUZDIDTESA-N. The full InChI is InChI=1S/C34H43FN12O/c1-6-25(45(5)33(48)30-22-41-47(43-30)34(37-7-2)38-17-10-18-44(3)4)15-14-24-19-31(36)46-32(42-24)27(21-40-46)23-13-16-29(39-20-23)26-11-8-9-12-28(26)35/h8-9,11-13,16,19-22,25H,6-7,10,14-15,17-18,36H2,1-5H3,(H,37,38)/t25-/m1/s1.
What are the key properties of N-[(3R)-1-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-2-[N'-[3-(dimethylamino)propyl]-N-ethylcarbamimidoyl]-N-methyltriazole-4-carboxamide?
N-[(3R)-1-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-2-[N'-[3-(dimethylamino)propyl]-N-ethylcarbamimidoyl]-N-methyltriazole-4-carboxamide has a molecular weight of 654.80 g/mol, XLogP of 4.02, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-2-[N'-[3-(dimethylamino)propyl]-N-ethylcarbamimidoyl]-N-methyltriazole-4-carboxamide is sourced from PubChem (CID 71136460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).