1-[2-[2-[2-(6-chloro-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole

C24H15ClN8 — CID 175737345

IUPAC1-[2-[2-[2-(6-chloro-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole
SMILESClc1cc2c(cn1)CN(c1nccc(-c3nccc(C#Cn4ncc5ccccc54)n3)n1)C2
InChIInChI=1S/C24H15ClN8/c25-22-11-17-14-32(15-18(17)12-28-22)24-27-9-6-20(31-24)23-26-8-5-19(30-23)7-10-33-21-4-2-1-3-16(21)13-29-33/h1-6,8-9,11-13H,14-15H2
InChIKeyWJEQQYJHJXSHOR-UHFFFAOYSA-N
MW450.89 g/mol
LogP3.71
Rot. Bonds2

About 1-[2-[2-[2-(6-chloro-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole

1-[2-[2-[2-(6-chloro-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole (PubChem CID 175737345) has the molecular formula C24H15ClN8 and a molecular weight of 450.89 g/mol. Its IUPAC name is 1-[2-[2-[2-(6-chloro-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole.

Molecular Properties

Compound Name1-[2-[2-[2-(6-chloro-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole
PubChem CID175737345
Molecular FormulaC24H15ClN8
Molecular Weight450.89 g/mol
Exact Mass450.11
IUPAC Name1-[2-[2-[2-(6-chloro-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole
SMILESClc1cc2c(cn1)CN(c1nccc(-c3nccc(C#Cn4ncc5ccccc54)n3)n1)C2
InChIInChI=1S/C24H15ClN8/c25-22-11-17-14-32(15-18(17)12-28-22)24-27-9-6-20(31-24)23-26-8-5-19(30-23)7-10-33-21-4-2-1-3-16(21)13-29-33/h1-6,8-9,11-13H,14-15H2
InChIKeyWJEQQYJHJXSHOR-UHFFFAOYSA-N
XLogP3.71
TPSA85.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.89
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-(6-chloro-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole?
The IUPAC name of 1-[2-[2-[2-(6-chloro-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole (CID 175737345) is 1-[2-[2-[2-(6-chloro-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole.
What is the SMILES notation for 1-[2-[2-[2-(6-chloro-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole?
The canonical SMILES for 1-[2-[2-[2-(6-chloro-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole is Clc1cc2c(cn1)CN(c1nccc(-c3nccc(C#Cn4ncc5ccccc54)n3)n1)C2.
What is the InChIKey of 1-[2-[2-[2-(6-chloro-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole?
The InChIKey is WJEQQYJHJXSHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClN8/c25-22-11-17-14-32(15-18(17)12-28-22)24-27-9-6-20(31-24)23-26-8-5-19(30-23)7-10-33-21-4-2-1-3-16(21)13-29-33/h1-6,8-9,11-13H,14-15H2.
What are the key properties of 1-[2-[2-[2-(6-chloro-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole?
1-[2-[2-[2-(6-chloro-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole has a molecular weight of 450.89 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-(6-chloro-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole is sourced from PubChem (CID 175737345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).