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1-[6-piperazin-1-yl-5-piperidin-1-yl-3-(7H-purin-2-yl)-2-(2H-pyran-2-yl)-2-(1H-pyrrol-2-yl)pyrazin-1-yl]phthalazine

C35H36N12O — CID 141158810

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

IUPAC1-[6-piperazin-1-yl-5-piperidin-1-yl-3-(7H-purin-2-yl)-2-(2H-pyran-2-yl)-2-(1H-pyrrol-2-yl)pyrazin-1-yl]phthalazine
SMILESC1=COC(C2(c3ccc[nH]3)C(c3ncc4[nH]cnc4n3)=NC(N3CCCCC3)=C(N3CCNCC3)N2c2nncc3ccccc23)C=C1
InChIInChI=1S/C35H36N12O/c1-5-16-45(17-6-1)33-34(46-18-14-36-15-19-46)47(32-25-10-3-2-9-24(25)21-41-44-32)35(27-11-8-13-37-27,28-12-4-7-20-48-28)29(42-33)31-38-22-26-30(43-31)40-23-39-26/h2-4,7-13,20-23,28,36-37H,1,5-6,14-19H2,(H,38,39,40,43)
InChIKeyJVGQYCKMCBFAHV-UHFFFAOYSA-N
MW640.76 g/mol
LogP3.82
Rot. Bonds6

About 1-[6-piperazin-1-yl-5-piperidin-1-yl-3-(7H-purin-2-yl)-2-(2H-pyran-2-yl)-2-(1H-pyrrol-2-yl)pyrazin-1-yl]phthalazine

1-[6-piperazin-1-yl-5-piperidin-1-yl-3-(7H-purin-2-yl)-2-(2H-pyran-2-yl)-2-(1H-pyrrol-2-yl)pyrazin-1-yl]phthalazine (PubChem CID 141158810) has the molecular formula C35H36N12O and a molecular weight of 640.76 g/mol. Its IUPAC name is 1-[6-piperazin-1-yl-5-piperidin-1-yl-3-(7H-purin-2-yl)-2-(2H-pyran-2-yl)-2-(1H-pyrrol-2-yl)pyrazin-1-yl]phthalazine.

Molecular Properties

Compound Name1-[6-piperazin-1-yl-5-piperidin-1-yl-3-(7H-purin-2-yl)-2-(2H-pyran-2-yl)-2-(1H-pyrrol-2-yl)pyrazin-1-yl]phthalazine
PubChem CID141158810
Molecular FormulaC35H36N12O
Molecular Weight640.76 g/mol
Exact Mass640.31
IUPAC Name1-[6-piperazin-1-yl-5-piperidin-1-yl-3-(7H-purin-2-yl)-2-(2H-pyran-2-yl)-2-(1H-pyrrol-2-yl)pyrazin-1-yl]phthalazine
SMILESC1=COC(C2(c3ccc[nH]3)C(c3ncc4[nH]cnc4n3)=NC(N3CCCCC3)=C(N3CCNCC3)N2c2nncc3ccccc23)C=C1
InChIInChI=1S/C35H36N12O/c1-5-16-45(17-6-1)33-34(46-18-14-36-15-19-46)47(32-25-10-3-2-9-24(25)21-41-44-32)35(27-11-8-13-37-27,28-12-4-7-20-48-28)29(42-33)31-38-22-26-30(43-31)40-23-39-26/h2-4,7-13,20-23,28,36-37H,1,5-6,14-19H2,(H,38,39,40,43)
InChIKeyJVGQYCKMCBFAHV-UHFFFAOYSA-N
XLogP3.82
TPSA139.37 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.76
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 1-[6-piperazin-1-yl-5-piperidin-1-yl-3-(7H-purin-2-yl)-2-(2H-pyran-2-yl)-2-(1H-pyrrol-2-yl)pyrazin-1-yl]phthalazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-piperazin-1-yl-5-piperidin-1-yl-3-(7H-purin-2-yl)-2-(2H-pyran-2-yl)-2-(1H-pyrrol-2-yl)pyrazin-1-yl]phthalazine?
The IUPAC name of 1-[6-piperazin-1-yl-5-piperidin-1-yl-3-(7H-purin-2-yl)-2-(2H-pyran-2-yl)-2-(1H-pyrrol-2-yl)pyrazin-1-yl]phthalazine (CID 141158810) is 1-[6-piperazin-1-yl-5-piperidin-1-yl-3-(7H-purin-2-yl)-2-(2H-pyran-2-yl)-2-(1H-pyrrol-2-yl)pyrazin-1-yl]phthalazine.
What is the SMILES notation for 1-[6-piperazin-1-yl-5-piperidin-1-yl-3-(7H-purin-2-yl)-2-(2H-pyran-2-yl)-2-(1H-pyrrol-2-yl)pyrazin-1-yl]phthalazine?
The canonical SMILES for 1-[6-piperazin-1-yl-5-piperidin-1-yl-3-(7H-purin-2-yl)-2-(2H-pyran-2-yl)-2-(1H-pyrrol-2-yl)pyrazin-1-yl]phthalazine is C1=COC(C2(c3ccc[nH]3)C(c3ncc4[nH]cnc4n3)=NC(N3CCCCC3)=C(N3CCNCC3)N2c2nncc3ccccc23)C=C1.
What is the InChIKey of 1-[6-piperazin-1-yl-5-piperidin-1-yl-3-(7H-purin-2-yl)-2-(2H-pyran-2-yl)-2-(1H-pyrrol-2-yl)pyrazin-1-yl]phthalazine?
The InChIKey is JVGQYCKMCBFAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N12O/c1-5-16-45(17-6-1)33-34(46-18-14-36-15-19-46)47(32-25-10-3-2-9-24(25)21-41-44-32)35(27-11-8-13-37-27,28-12-4-7-20-48-28)29(42-33)31-38-22-26-30(43-31)40-23-39-26/h2-4,7-13,20-23,28,36-37H,1,5-6,14-19H2,(H,38,39,40,43).
What are the key properties of 1-[6-piperazin-1-yl-5-piperidin-1-yl-3-(7H-purin-2-yl)-2-(2H-pyran-2-yl)-2-(1H-pyrrol-2-yl)pyrazin-1-yl]phthalazine?
1-[6-piperazin-1-yl-5-piperidin-1-yl-3-(7H-purin-2-yl)-2-(2H-pyran-2-yl)-2-(1H-pyrrol-2-yl)pyrazin-1-yl]phthalazine has a molecular weight of 640.76 g/mol, XLogP of 3.82, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-piperazin-1-yl-5-piperidin-1-yl-3-(7H-purin-2-yl)-2-(2H-pyran-2-yl)-2-(1H-pyrrol-2-yl)pyrazin-1-yl]phthalazine is sourced from PubChem (CID 141158810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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