5-[5-[2-[[5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-3-(cyclopropylcarbamoyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl]-N-cyclopropyl-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C43H45ClN14O2 — CID 137449151

IUPAC5-[5-[2-[[5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-3-(cyclopropylcarbamoyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl]-N-cyclopropyl-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(-c2cn(C(C)C)c3ncc(CCNc4cc(-c5cn(C(C)C)c6ncc(Cl)cc56)nc5c(C(=O)NC6CC6)cnn45)cc23)nc2c(C(=O)NC3CC3)cnn12
InChIInChI=1S/C43H45ClN14O2/c1-22(2)55-20-32(34-14-36(45-5)57-40(53-34)30(18-49-57)42(59)51-26-6-7-26)28-12-24(16-47-38(28)55)10-11-46-37-15-35(33-21-56(23(3)4)39-29(33)13-25(44)17-48-39)54-41-31(19-50-58(37)41)43(60)52-27-8-9-27/h12-23,26-27,45-46H,6-11H2,1-5H3,(H,51,59)(H,52,60)
InChIKeyPGGDEXLDHNBNTJ-UHFFFAOYSA-N
MW825.38 g/mol
LogP7.10
Rot. Bonds13

About 5-[5-[2-[[5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-3-(cyclopropylcarbamoyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl]-N-cyclopropyl-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

5-[5-[2-[[5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-3-(cyclopropylcarbamoyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl]-N-cyclopropyl-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 137449151) has the molecular formula C43H45ClN14O2 and a molecular weight of 825.38 g/mol. Its IUPAC name is 5-[5-[2-[[5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-3-(cyclopropylcarbamoyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl]-N-cyclopropyl-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-[5-[2-[[5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-3-(cyclopropylcarbamoyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl]-N-cyclopropyl-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID137449151
Molecular FormulaC43H45ClN14O2
Molecular Weight825.38 g/mol
Exact Mass824.35
IUPAC Name5-[5-[2-[[5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-3-(cyclopropylcarbamoyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl]-N-cyclopropyl-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(-c2cn(C(C)C)c3ncc(CCNc4cc(-c5cn(C(C)C)c6ncc(Cl)cc56)nc5c(C(=O)NC6CC6)cnn45)cc23)nc2c(C(=O)NC3CC3)cnn12
InChIInChI=1S/C43H45ClN14O2/c1-22(2)55-20-32(34-14-36(45-5)57-40(53-34)30(18-49-57)42(59)51-26-6-7-26)28-12-24(16-47-38(28)55)10-11-46-37-15-35(33-21-56(23(3)4)39-29(33)13-25(44)17-48-39)54-41-31(19-50-58(37)41)43(60)52-27-8-9-27/h12-23,26-27,45-46H,6-11H2,1-5H3,(H,51,59)(H,52,60)
InChIKeyPGGDEXLDHNBNTJ-UHFFFAOYSA-N
XLogP7.10
TPSA178.28 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500825.38
LogP ≤ 57.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 5-[5-[2-[[5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-3-(cyclopropylcarbamoyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl]-N-cyclopropyl-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[2-[[5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-3-(cyclopropylcarbamoyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl]-N-cyclopropyl-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-[5-[2-[[5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-3-(cyclopropylcarbamoyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl]-N-cyclopropyl-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 137449151) is 5-[5-[2-[[5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-3-(cyclopropylcarbamoyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl]-N-cyclopropyl-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5-[5-[2-[[5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-3-(cyclopropylcarbamoyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl]-N-cyclopropyl-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-[5-[2-[[5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-3-(cyclopropylcarbamoyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl]-N-cyclopropyl-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CNc1cc(-c2cn(C(C)C)c3ncc(CCNc4cc(-c5cn(C(C)C)c6ncc(Cl)cc56)nc5c(C(=O)NC6CC6)cnn45)cc23)nc2c(C(=O)NC3CC3)cnn12.
What is the InChIKey of 5-[5-[2-[[5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-3-(cyclopropylcarbamoyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl]-N-cyclopropyl-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is PGGDEXLDHNBNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45ClN14O2/c1-22(2)55-20-32(34-14-36(45-5)57-40(53-34)30(18-49-57)42(59)51-26-6-7-26)28-12-24(16-47-38(28)55)10-11-46-37-15-35(33-21-56(23(3)4)39-29(33)13-25(44)17-48-39)54-41-31(19-50-58(37)41)43(60)52-27-8-9-27/h12-23,26-27,45-46H,6-11H2,1-5H3,(H,51,59)(H,52,60).
What are the key properties of 5-[5-[2-[[5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-3-(cyclopropylcarbamoyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl]-N-cyclopropyl-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-[5-[2-[[5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-3-(cyclopropylcarbamoyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl]-N-cyclopropyl-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 825.38 g/mol, XLogP of 7.10, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[2-[[5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-3-(cyclopropylcarbamoyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl]-N-cyclopropyl-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 137449151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).