7-[2-chloro-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine

C30H25ClN8 — CID 59177971

IUPAC7-[2-chloro-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
SMILESCN1C[C@H]2C[C@@H]1CN2c1ccc(-c2ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn23)c(Cl)c1
InChIInChI=1S/C30H25ClN8/c1-37-16-21-13-20(37)17-38(21)19-5-6-23(25(31)14-19)27-9-12-33-30-28(22-3-2-4-26-24(22)15-34-35-26)29(36-39(27)30)18-7-10-32-11-8-18/h2-12,14-15,20-21H,13,16-17H2,1H3,(H,34,35)/t20-,21-/m1/s1
InChIKeyKRHBVAWBKLCFPR-NHCUHLMSSA-N
MW533.04 g/mol
LogP5.55
Rot. Bonds4

About 7-[2-chloro-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine

7-[2-chloro-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine (PubChem CID 59177971) has the molecular formula C30H25ClN8 and a molecular weight of 533.04 g/mol. Its IUPAC name is 7-[2-chloro-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-[2-chloro-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
PubChem CID59177971
Molecular FormulaC30H25ClN8
Molecular Weight533.04 g/mol
Exact Mass532.19
IUPAC Name7-[2-chloro-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
SMILESCN1C[C@H]2C[C@@H]1CN2c1ccc(-c2ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn23)c(Cl)c1
InChIInChI=1S/C30H25ClN8/c1-37-16-21-13-20(37)17-38(21)19-5-6-23(25(31)14-19)27-9-12-33-30-28(22-3-2-4-26-24(22)15-34-35-26)29(36-39(27)30)18-7-10-32-11-8-18/h2-12,14-15,20-21H,13,16-17H2,1H3,(H,34,35)/t20-,21-/m1/s1
InChIKeyKRHBVAWBKLCFPR-NHCUHLMSSA-N
XLogP5.55
TPSA78.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.04
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-[2-chloro-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[2-chloro-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine?
The IUPAC name of 7-[2-chloro-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine (CID 59177971) is 7-[2-chloro-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-[2-chloro-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-[2-chloro-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine is CN1C[C@H]2C[C@@H]1CN2c1ccc(-c2ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn23)c(Cl)c1.
What is the InChIKey of 7-[2-chloro-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine?
The InChIKey is KRHBVAWBKLCFPR-NHCUHLMSSA-N. The full InChI is InChI=1S/C30H25ClN8/c1-37-16-21-13-20(37)17-38(21)19-5-6-23(25(31)14-19)27-9-12-33-30-28(22-3-2-4-26-24(22)15-34-35-26)29(36-39(27)30)18-7-10-32-11-8-18/h2-12,14-15,20-21H,13,16-17H2,1H3,(H,34,35)/t20-,21-/m1/s1.
What are the key properties of 7-[2-chloro-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine?
7-[2-chloro-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine has a molecular weight of 533.04 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-chloro-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 59177971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).