3-N-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-4-methoxy-6-(5-methyl-2,5-diazaspiro[3.41]pentatetracontan-2-yl)benzene-1,3-diamine

C62H101ClN8O — CID 134587841

IUPAC3-N-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-4-methoxy-6-(5-methyl-2,5-diazaspiro[3.41]pentatetracontan-2-yl)benzene-1,3-diamine
SMILESCOc1cc(N2CC3(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN3C)C2)c(N)cc1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1
InChIInChI=1S/C62H101ClN8O/c1-69-45-41-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40-44-62(69)51-70(52-62)58-48-59(72-2)56(47-55(58)64)67-61-65-50-54(63)60(68-61)53-49-66-71-46-42-39-43-57(53)71/h39,42-43,46-50H,3-38,40-41,44-45,51-52,64H2,1-2H3,(H,65,67,68)
InChIKeyDYMVBWPKEGRWNX-UHFFFAOYSA-N
MW1010.00 g/mol
LogP18.50
Rot. Bonds5

About 3-N-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-4-methoxy-6-(5-methyl-2,5-diazaspiro[3.41]pentatetracontan-2-yl)benzene-1,3-diamine

3-N-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-4-methoxy-6-(5-methyl-2,5-diazaspiro[3.41]pentatetracontan-2-yl)benzene-1,3-diamine (PubChem CID 134587841) has the molecular formula C62H101ClN8O and a molecular weight of 1010.00 g/mol. Its IUPAC name is 3-N-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-4-methoxy-6-(5-methyl-2,5-diazaspiro[3.41]pentatetracontan-2-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-4-methoxy-6-(5-methyl-2,5-diazaspiro[3.41]pentatetracontan-2-yl)benzene-1,3-diamine
PubChem CID134587841
Molecular FormulaC62H101ClN8O
Molecular Weight1010.00 g/mol
Exact Mass1008.78
IUPAC Name3-N-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-4-methoxy-6-(5-methyl-2,5-diazaspiro[3.41]pentatetracontan-2-yl)benzene-1,3-diamine
SMILESCOc1cc(N2CC3(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN3C)C2)c(N)cc1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1
InChIInChI=1S/C62H101ClN8O/c1-69-45-41-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40-44-62(69)51-70(52-62)58-48-59(72-2)56(47-55(58)64)67-61-65-50-54(63)60(68-61)53-49-66-71-46-42-39-43-57(53)71/h39,42-43,46-50H,3-38,40-41,44-45,51-52,64H2,1-2H3,(H,65,67,68)
InChIKeyDYMVBWPKEGRWNX-UHFFFAOYSA-N
XLogP18.50
TPSA96.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001010.00
LogP ≤ 518.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-N-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-4-methoxy-6-(5-methyl-2,5-diazaspiro[3.41]pentatetracontan-2-yl)benzene-1,3-diamine?
The IUPAC name of 3-N-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-4-methoxy-6-(5-methyl-2,5-diazaspiro[3.41]pentatetracontan-2-yl)benzene-1,3-diamine (CID 134587841) is 3-N-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-4-methoxy-6-(5-methyl-2,5-diazaspiro[3.41]pentatetracontan-2-yl)benzene-1,3-diamine.
What is the SMILES notation for 3-N-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-4-methoxy-6-(5-methyl-2,5-diazaspiro[3.41]pentatetracontan-2-yl)benzene-1,3-diamine?
The canonical SMILES for 3-N-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-4-methoxy-6-(5-methyl-2,5-diazaspiro[3.41]pentatetracontan-2-yl)benzene-1,3-diamine is COc1cc(N2CC3(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN3C)C2)c(N)cc1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1.
What is the InChIKey of 3-N-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-4-methoxy-6-(5-methyl-2,5-diazaspiro[3.41]pentatetracontan-2-yl)benzene-1,3-diamine?
The InChIKey is DYMVBWPKEGRWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H101ClN8O/c1-69-45-41-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40-44-62(69)51-70(52-62)58-48-59(72-2)56(47-55(58)64)67-61-65-50-54(63)60(68-61)53-49-66-71-46-42-39-43-57(53)71/h39,42-43,46-50H,3-38,40-41,44-45,51-52,64H2,1-2H3,(H,65,67,68).
What are the key properties of 3-N-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-4-methoxy-6-(5-methyl-2,5-diazaspiro[3.41]pentatetracontan-2-yl)benzene-1,3-diamine?
3-N-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-4-methoxy-6-(5-methyl-2,5-diazaspiro[3.41]pentatetracontan-2-yl)benzene-1,3-diamine has a molecular weight of 1010.00 g/mol, XLogP of 18.50, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-4-methoxy-6-(5-methyl-2,5-diazaspiro[3.41]pentatetracontan-2-yl)benzene-1,3-diamine is sourced from PubChem (CID 134587841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).