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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

Data last refreshed: (MolForge compound catalog, from PubChem)

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

Analyze 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 with MolForge

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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).

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