2-[2-phthalazin-1-yl-6-(7H-purin-2-yl)-3-(1H-pyrazol-5-yl)-2-pyridin-2-yl-5-(1H-pyrrol-2-yl)pyrazin-1-yl]pteridine

C35H22N16 — CID 141106881

IUPAC2-[2-phthalazin-1-yl-6-(7H-purin-2-yl)-3-(1H-pyrazol-5-yl)-2-pyridin-2-yl-5-(1H-pyrrol-2-yl)pyrazin-1-yl]pteridine
SMILESc1ccc(C2(c3nncc4ccccc34)C(c3ccn[nH]3)=NC(c3ccc[nH]3)=C(c3ncc4[nH]cnc4n3)N2c2ncc3nccnc3n2)nc1
InChIInChI=1S/C35H22N16/c1-2-7-21-20(6-1)16-45-50-29(21)35(26-9-3-4-11-38-26)30(23-10-13-44-49-23)46-27(22-8-5-12-36-22)28(33-40-17-25-32(47-33)43-19-42-25)51(35)34-41-18-24-31(48-34)39-15-14-37-24/h1-19,36H,(H,44,49)(H,40,42,43,47)
InChIKeyLCRVMPNCZVAELE-UHFFFAOYSA-N
MW666.67 g/mol
LogP4.25
Rot. Bonds6

About 2-[2-phthalazin-1-yl-6-(7H-purin-2-yl)-3-(1H-pyrazol-5-yl)-2-pyridin-2-yl-5-(1H-pyrrol-2-yl)pyrazin-1-yl]pteridine

2-[2-phthalazin-1-yl-6-(7H-purin-2-yl)-3-(1H-pyrazol-5-yl)-2-pyridin-2-yl-5-(1H-pyrrol-2-yl)pyrazin-1-yl]pteridine (PubChem CID 141106881) has the molecular formula C35H22N16 and a molecular weight of 666.67 g/mol. Its IUPAC name is 2-[2-phthalazin-1-yl-6-(7H-purin-2-yl)-3-(1H-pyrazol-5-yl)-2-pyridin-2-yl-5-(1H-pyrrol-2-yl)pyrazin-1-yl]pteridine.

Molecular Properties

Compound Name2-[2-phthalazin-1-yl-6-(7H-purin-2-yl)-3-(1H-pyrazol-5-yl)-2-pyridin-2-yl-5-(1H-pyrrol-2-yl)pyrazin-1-yl]pteridine
PubChem CID141106881
Molecular FormulaC35H22N16
Molecular Weight666.67 g/mol
Exact Mass666.22
IUPAC Name2-[2-phthalazin-1-yl-6-(7H-purin-2-yl)-3-(1H-pyrazol-5-yl)-2-pyridin-2-yl-5-(1H-pyrrol-2-yl)pyrazin-1-yl]pteridine
SMILESc1ccc(C2(c3nncc4ccccc34)C(c3ccn[nH]3)=NC(c3ccc[nH]3)=C(c3ncc4[nH]cnc4n3)N2c2ncc3nccnc3n2)nc1
InChIInChI=1S/C35H22N16/c1-2-7-21-20(6-1)16-45-50-29(21)35(26-9-3-4-11-38-26)30(23-10-13-44-49-23)46-27(22-8-5-12-36-22)28(33-40-17-25-32(47-33)43-19-42-25)51(35)34-41-18-24-31(48-34)39-15-14-37-24/h1-19,36H,(H,44,49)(H,40,42,43,47)
InChIKeyLCRVMPNCZVAELE-UHFFFAOYSA-N
XLogP4.25
TPSA204.76 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.67
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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Related Compounds

N-methyl-6-phenyl-7-[4-({4-[5-(pyridin-2-yl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)phenyl]pyrido[2,3-d]pyrimidin-2-amine
CID 11664023
7-Fluoro-4-(5-Methyl-3h-Imidazo[4,5-B]pyridin-6-Yl)-2,4-Dihydropyrazolo[4,3-B]indole
CID 73426341
7-(1-Benzyl-1h-Pyrazol-4-Yl)-2-(Pyridin-4-Yl)-5h-Pyrrolo[2,3-B]pyrazine
CID 73777037
2-(1h-Pyrazol-4-Yl)-7-(Pyridin-3-Yl)-5h-Pyrrolo[2,3-B]pyrazine
CID 90104994
N-[2-(7-methyl-1H-indazol-5-yl)-1-[1-(pyridin-3-ylmethyl)imidazol-2-yl]ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11238677
N-[2-(7-methyl-1H-indazol-5-yl)-1-[1-(pyridin-4-ylmethyl)imidazol-2-yl]ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11478841
N-[2-(7-methyl-1H-indazol-5-yl)-1-[1-[(2-methyl-4-pyridinyl)methyl]imidazol-2-yl]ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11478962
6-[6-(1H-pyrazol-4-yl)-[1,2,3]triazolo[4,5-b]pyrazin-1-ylmethyl]-quinoline
CID 24851953
3-(1h-Indazol-4-yl)-7-(2-methyl-4-((1s,4s)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 49836427
7-(2-Fluoro-4-((1s,4s)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-3-(1h-indazol-4-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 49836539
3-(1H-indazol-4-yl)-7-(4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)naphthalen-1-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 49836649
(1S,4S)-2-(4-(3-(1H-indazol-4-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-5-methyl-2,5-diazabicyclo[2.2.2]octane
CID 49836968

Frequently Asked Questions

What is the IUPAC name of 2-[2-phthalazin-1-yl-6-(7H-purin-2-yl)-3-(1H-pyrazol-5-yl)-2-pyridin-2-yl-5-(1H-pyrrol-2-yl)pyrazin-1-yl]pteridine?
The IUPAC name of 2-[2-phthalazin-1-yl-6-(7H-purin-2-yl)-3-(1H-pyrazol-5-yl)-2-pyridin-2-yl-5-(1H-pyrrol-2-yl)pyrazin-1-yl]pteridine (CID 141106881) is 2-[2-phthalazin-1-yl-6-(7H-purin-2-yl)-3-(1H-pyrazol-5-yl)-2-pyridin-2-yl-5-(1H-pyrrol-2-yl)pyrazin-1-yl]pteridine.
What is the SMILES notation for 2-[2-phthalazin-1-yl-6-(7H-purin-2-yl)-3-(1H-pyrazol-5-yl)-2-pyridin-2-yl-5-(1H-pyrrol-2-yl)pyrazin-1-yl]pteridine?
The canonical SMILES for 2-[2-phthalazin-1-yl-6-(7H-purin-2-yl)-3-(1H-pyrazol-5-yl)-2-pyridin-2-yl-5-(1H-pyrrol-2-yl)pyrazin-1-yl]pteridine is c1ccc(C2(c3nncc4ccccc34)C(c3ccn[nH]3)=NC(c3ccc[nH]3)=C(c3ncc4[nH]cnc4n3)N2c2ncc3nccnc3n2)nc1.
What is the InChIKey of 2-[2-phthalazin-1-yl-6-(7H-purin-2-yl)-3-(1H-pyrazol-5-yl)-2-pyridin-2-yl-5-(1H-pyrrol-2-yl)pyrazin-1-yl]pteridine?
The InChIKey is LCRVMPNCZVAELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H22N16/c1-2-7-21-20(6-1)16-45-50-29(21)35(26-9-3-4-11-38-26)30(23-10-13-44-49-23)46-27(22-8-5-12-36-22)28(33-40-17-25-32(47-33)43-19-42-25)51(35)34-41-18-24-31(48-34)39-15-14-37-24/h1-19,36H,(H,44,49)(H,40,42,43,47).
What are the key properties of 2-[2-phthalazin-1-yl-6-(7H-purin-2-yl)-3-(1H-pyrazol-5-yl)-2-pyridin-2-yl-5-(1H-pyrrol-2-yl)pyrazin-1-yl]pteridine?
2-[2-phthalazin-1-yl-6-(7H-purin-2-yl)-3-(1H-pyrazol-5-yl)-2-pyridin-2-yl-5-(1H-pyrrol-2-yl)pyrazin-1-yl]pteridine has a molecular weight of 666.67 g/mol, XLogP of 4.25, 6 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-phthalazin-1-yl-6-(7H-purin-2-yl)-3-(1H-pyrazol-5-yl)-2-pyridin-2-yl-5-(1H-pyrrol-2-yl)pyrazin-1-yl]pteridine is sourced from PubChem (CID 141106881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).