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

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

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Related Compounds

N-(6-(3H-imidazo[4,5-b]pyridin-6-yl)-2-morpholinopyrimidin-4-yl)quinolin-3-amine
CID 53321410
4-[3-(6-piperazin-1-yl-3-pyridinyl)-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-b]pyridazin-8-yl]morpholine
CID 117728539
4-[3-(6-Piperazin-1-yl-3-pyridinyl)-2-(2-quinolin-2-ylethyl)imidazo[1,2-b]pyridazin-8-yl]morpholine
CID 117728565
4-(3-(5-morpholino-1H-benzo[d]imidazol-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl)isoquinoline
CID 135497787
4-(3-(4-(methoxymethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl)isoquinoline
CID 135497854
4-(3-(4-(isopropoxymethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl)isoquinoline
CID 135497877
4-(3-(4-(methoxymethyl)-1H-benzo[d]imidazol-2-yl)-1-methyl-1H-pyrazolo[3,4-b]pyridin-5-yl)isoquinoline
CID 136118031
4-[3-(6-Piperazin-1-yl-3-pyridinyl)-2-(quinolin-2-ylmethyl)imidazo[1,2-b]pyridazin-8-yl]morpholine
CID 155545902
4-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]morpholine
CID 135497790
N-[[8-morpholin-4-yl-3-(6-piperazin-1-yl-3-pyridinyl)imidazo[1,2-b]pyridazin-2-yl]methyl]quinolin-2-amine
CID 86582300
8-morpholin-4-yl-3-(6-piperazin-1-yl-3-pyridinyl)-N-(quinolin-2-ylmethyl)imidazo[1,2-b]pyridazin-2-amine
CID 86582453
4-[2-[(E)-2-quinolin-2-ylethenyl]-3-[6-(2H-tetrazol-5-yl)-3-pyridinyl]imidazo[1,2-b]pyridazin-8-yl]morpholine
CID 86582611

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).