1-[7-[(2R)-butan-2-yl]-2-chloropyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]propan-2-one;tert-butyl N-[(1S)-1-[2-chloro-6-[3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-oxopropyl]pyrazolo[1,5-a]pyrimidin-7-yl]ethyl]-N-methylcarbamate;2-chloro-7-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid

C59H64Cl5N19O8 — CID 158576063

IUPAC1-[7-[(2R)-butan-2-yl]-2-chloropyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]propan-2-one;tert-butyl N-[(1S)-1-[2-chloro-6-[3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-oxopropyl]pyrazolo[1,5-a]pyrimidin-7-yl]ethyl]-N-methylcarbamate;2-chloro-7-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
SMILESCC[C@@H](C)c1c(CC(=O)Cc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(Cl)nn12.C[C@@H](c1c(C(=O)O)cnc2cc(Cl)nn12)N(C)C(=O)OC(C)(C)C.C[C@@H](c1c(CC(=O)Cc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(Cl)nn12)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C24H26Cl2N8O3.C20H19Cl2N7O.C15H19ClN4O4/c1-14(32(5)23(36)37-24(2,3)4)21-16(13-27-20-11-19(26)31-33(20)21)10-17(35)8-15-9-18(25)22(28-12-15)34-29-6-7-30-34;1-3-12(2)19-14(11-23-18-9-17(22)27-28(18)19)8-15(30)6-13-7-16(21)20(24-10-13)29-25-4-5-26-29;1-8(19(5)14(23)24-15(2,3)4)12-9(13(21)22)7-17-11-6-10(16)18-20(11)12/h6-7,9,11-14H,8,10H2,1-5H3;4-5,7,9-12H,3,6,8H2,1-2H3;6-8H,1-5H3,(H,21,22)/t14-;12-;8-/m010/s1
InChIKeyHSRCLXJMNPTDNH-VIBDDDBPSA-N
MW1344.55 g/mol
LogP11.18
Rot. Bonds17

About 1-[7-[(2R)-butan-2-yl]-2-chloropyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]propan-2-one;tert-butyl N-[(1S)-1-[2-chloro-6-[3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-oxopropyl]pyrazolo[1,5-a]pyrimidin-7-yl]ethyl]-N-methylcarbamate;2-chloro-7-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid

1-[7-[(2R)-butan-2-yl]-2-chloropyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]propan-2-one;tert-butyl N-[(1S)-1-[2-chloro-6-[3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-oxopropyl]pyrazolo[1,5-a]pyrimidin-7-yl]ethyl]-N-methylcarbamate;2-chloro-7-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid (PubChem CID 158576063) has the molecular formula C59H64Cl5N19O8 and a molecular weight of 1344.55 g/mol. Its IUPAC name is 1-[7-[(2R)-butan-2-yl]-2-chloropyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]propan-2-one;tert-butyl N-[(1S)-1-[2-chloro-6-[3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-oxopropyl]pyrazolo[1,5-a]pyrimidin-7-yl]ethyl]-N-methylcarbamate;2-chloro-7-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name1-[7-[(2R)-butan-2-yl]-2-chloropyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]propan-2-one;tert-butyl N-[(1S)-1-[2-chloro-6-[3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-oxopropyl]pyrazolo[1,5-a]pyrimidin-7-yl]ethyl]-N-methylcarbamate;2-chloro-7-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
PubChem CID158576063
Molecular FormulaC59H64Cl5N19O8
Molecular Weight1344.55 g/mol
Exact Mass1341.36
IUPAC Name1-[7-[(2R)-butan-2-yl]-2-chloropyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]propan-2-one;tert-butyl N-[(1S)-1-[2-chloro-6-[3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-oxopropyl]pyrazolo[1,5-a]pyrimidin-7-yl]ethyl]-N-methylcarbamate;2-chloro-7-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
SMILESCC[C@@H](C)c1c(CC(=O)Cc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(Cl)nn12.C[C@@H](c1c(C(=O)O)cnc2cc(Cl)nn12)N(C)C(=O)OC(C)(C)C.C[C@@H](c1c(CC(=O)Cc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(Cl)nn12)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C24H26Cl2N8O3.C20H19Cl2N7O.C15H19ClN4O4/c1-14(32(5)23(36)37-24(2,3)4)21-16(13-27-20-11-19(26)31-33(20)21)10-17(35)8-15-9-18(25)22(28-12-15)34-29-6-7-30-34;1-3-12(2)19-14(11-23-18-9-17(22)27-28(18)19)8-15(30)6-13-7-16(21)20(24-10-13)29-25-4-5-26-29;1-8(19(5)14(23)24-15(2,3)4)12-9(13(21)22)7-17-11-6-10(16)18-20(11)12/h6-7,9,11-14H,8,10H2,1-5H3;4-5,7,9-12H,3,6,8H2,1-2H3;6-8H,1-5H3,(H,21,22)/t14-;12-;8-/m010/s1
InChIKeyHSRCLXJMNPTDNH-VIBDDDBPSA-N
XLogP11.18
TPSA308.29 Ų
H-Bond Donors1
H-Bond Acceptors24
Rotatable Bonds17
Heavy Atoms91
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001344.55
LogP ≤ 511.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1024

Analyze 1-[7-[(2R)-butan-2-yl]-2-chloropyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]propan-2-one;tert-butyl N-[(1S)-1-[2-chloro-6-[3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-oxopropyl]pyrazolo[1,5-a]pyrimidin-7-yl]ethyl]-N-methylcarbamate;2-chloro-7-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[(2R)-butan-2-yl]-2-chloropyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]propan-2-one;tert-butyl N-[(1S)-1-[2-chloro-6-[3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-oxopropyl]pyrazolo[1,5-a]pyrimidin-7-yl]ethyl]-N-methylcarbamate;2-chloro-7-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The IUPAC name of 1-[7-[(2R)-butan-2-yl]-2-chloropyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]propan-2-one;tert-butyl N-[(1S)-1-[2-chloro-6-[3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-oxopropyl]pyrazolo[1,5-a]pyrimidin-7-yl]ethyl]-N-methylcarbamate;2-chloro-7-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid (CID 158576063) is 1-[7-[(2R)-butan-2-yl]-2-chloropyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]propan-2-one;tert-butyl N-[(1S)-1-[2-chloro-6-[3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-oxopropyl]pyrazolo[1,5-a]pyrimidin-7-yl]ethyl]-N-methylcarbamate;2-chloro-7-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 1-[7-[(2R)-butan-2-yl]-2-chloropyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]propan-2-one;tert-butyl N-[(1S)-1-[2-chloro-6-[3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-oxopropyl]pyrazolo[1,5-a]pyrimidin-7-yl]ethyl]-N-methylcarbamate;2-chloro-7-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The canonical SMILES for 1-[7-[(2R)-butan-2-yl]-2-chloropyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]propan-2-one;tert-butyl N-[(1S)-1-[2-chloro-6-[3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-oxopropyl]pyrazolo[1,5-a]pyrimidin-7-yl]ethyl]-N-methylcarbamate;2-chloro-7-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid is CC[C@@H](C)c1c(CC(=O)Cc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(Cl)nn12.C[C@@H](c1c(C(=O)O)cnc2cc(Cl)nn12)N(C)C(=O)OC(C)(C)C.C[C@@H](c1c(CC(=O)Cc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(Cl)nn12)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of 1-[7-[(2R)-butan-2-yl]-2-chloropyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]propan-2-one;tert-butyl N-[(1S)-1-[2-chloro-6-[3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-oxopropyl]pyrazolo[1,5-a]pyrimidin-7-yl]ethyl]-N-methylcarbamate;2-chloro-7-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The InChIKey is HSRCLXJMNPTDNH-VIBDDDBPSA-N. The full InChI is InChI=1S/C24H26Cl2N8O3.C20H19Cl2N7O.C15H19ClN4O4/c1-14(32(5)23(36)37-24(2,3)4)21-16(13-27-20-11-19(26)31-33(20)21)10-17(35)8-15-9-18(25)22(28-12-15)34-29-6-7-30-34;1-3-12(2)19-14(11-23-18-9-17(22)27-28(18)19)8-15(30)6-13-7-16(21)20(24-10-13)29-25-4-5-26-29;1-8(19(5)14(23)24-15(2,3)4)12-9(13(21)22)7-17-11-6-10(16)18-20(11)12/h6-7,9,11-14H,8,10H2,1-5H3;4-5,7,9-12H,3,6,8H2,1-2H3;6-8H,1-5H3,(H,21,22)/t14-;12-;8-/m010/s1.
What are the key properties of 1-[7-[(2R)-butan-2-yl]-2-chloropyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]propan-2-one;tert-butyl N-[(1S)-1-[2-chloro-6-[3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-oxopropyl]pyrazolo[1,5-a]pyrimidin-7-yl]ethyl]-N-methylcarbamate;2-chloro-7-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
1-[7-[(2R)-butan-2-yl]-2-chloropyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]propan-2-one;tert-butyl N-[(1S)-1-[2-chloro-6-[3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-oxopropyl]pyrazolo[1,5-a]pyrimidin-7-yl]ethyl]-N-methylcarbamate;2-chloro-7-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid has a molecular weight of 1344.55 g/mol, XLogP of 11.18, 17 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[(2R)-butan-2-yl]-2-chloropyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]propan-2-one;tert-butyl N-[(1S)-1-[2-chloro-6-[3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-oxopropyl]pyrazolo[1,5-a]pyrimidin-7-yl]ethyl]-N-methylcarbamate;2-chloro-7-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 158576063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).