1-[3-phthalazin-1-yl-4-piperazin-1-yl-6-piperidin-1-yl-7-pteridin-2-yl-8-(7H-purin-8-yl)-9-[5-[3-[2-[5-(4-pyridazin-3-yl-1H-pyrazol-3-yl)-3,4-dihydropyrazol-2-yl]pyrazolidin-1-yl]pyrazin-2-yl]-2H-pyran-6-yl]phenoxathiin-2-yl]-10H-phenoxazine

C74H60N24O3S — CID 123433931

IUPAC1-[3-phthalazin-1-yl-4-piperazin-1-yl-6-piperidin-1-yl-7-pteridin-2-yl-8-(7H-purin-8-yl)-9-[5-[3-[2-[5-(4-pyridazin-3-yl-1H-pyrazol-3-yl)-3,4-dihydropyrazol-2-yl]pyrazolidin-1-yl]pyrazin-2-yl]-2H-pyran-6-yl]phenoxathiin-2-yl]-10H-phenoxazine
SMILESC1=CC(c2nccnc2N2CCCN2N2CCC(c3n[nH]cc3-c3cccnn3)=N2)=C(c2c3c(c(N4CCCCC4)c(-c4ncc5nccnc5n4)c2-c2nc4ncncc4[nH]2)Oc2c(cc(-c4cccc5c4Nc4ccccc4O5)c(-c4nncc5ccccc45)c2N2CCNCC2)S3)OC1
InChIInChI=1S/C74H60N24O3S/c1-6-28-94(29-7-1)65-58(72-81-40-51-70(88-72)79-24-22-77-51)57(73-87-52-39-76-41-82-71(52)89-73)59(66-45(15-10-35-99-66)63-74(80-25-23-78-63)96-30-11-31-98(96)97-32-20-50(93-97)60-47(38-85-91-60)48-17-9-21-83-90-48)69-68(65)101-67-55(102-69)36-46(44-14-8-19-54-61(44)86-49-16-4-5-18-53(49)100-54)56(64(67)95-33-26-75-27-34-95)62-43-13-3-2-12-42(43)37-84-92-62/h2-5,8-10,12-19,21-25,36-41,75,86H,1,6-7,11,20,26-35H2,(H,85,91)(H,76,82,87,89)
InChIKeyKOCUUALGTGLDMK-UHFFFAOYSA-N
MW1365.53 g/mol
LogP12.08
Rot. Bonds12

About 1-[3-phthalazin-1-yl-4-piperazin-1-yl-6-piperidin-1-yl-7-pteridin-2-yl-8-(7H-purin-8-yl)-9-[5-[3-[2-[5-(4-pyridazin-3-yl-1H-pyrazol-3-yl)-3,4-dihydropyrazol-2-yl]pyrazolidin-1-yl]pyrazin-2-yl]-2H-pyran-6-yl]phenoxathiin-2-yl]-10H-phenoxazine

1-[3-phthalazin-1-yl-4-piperazin-1-yl-6-piperidin-1-yl-7-pteridin-2-yl-8-(7H-purin-8-yl)-9-[5-[3-[2-[5-(4-pyridazin-3-yl-1H-pyrazol-3-yl)-3,4-dihydropyrazol-2-yl]pyrazolidin-1-yl]pyrazin-2-yl]-2H-pyran-6-yl]phenoxathiin-2-yl]-10H-phenoxazine (PubChem CID 123433931) has the molecular formula C74H60N24O3S and a molecular weight of 1365.53 g/mol. Its IUPAC name is 1-[3-phthalazin-1-yl-4-piperazin-1-yl-6-piperidin-1-yl-7-pteridin-2-yl-8-(7H-purin-8-yl)-9-[5-[3-[2-[5-(4-pyridazin-3-yl-1H-pyrazol-3-yl)-3,4-dihydropyrazol-2-yl]pyrazolidin-1-yl]pyrazin-2-yl]-2H-pyran-6-yl]phenoxathiin-2-yl]-10H-phenoxazine.

Molecular Properties

Compound Name1-[3-phthalazin-1-yl-4-piperazin-1-yl-6-piperidin-1-yl-7-pteridin-2-yl-8-(7H-purin-8-yl)-9-[5-[3-[2-[5-(4-pyridazin-3-yl-1H-pyrazol-3-yl)-3,4-dihydropyrazol-2-yl]pyrazolidin-1-yl]pyrazin-2-yl]-2H-pyran-6-yl]phenoxathiin-2-yl]-10H-phenoxazine
PubChem CID123433931
Molecular FormulaC74H60N24O3S
Molecular Weight1365.53 g/mol
Exact Mass1364.50
IUPAC Name1-[3-phthalazin-1-yl-4-piperazin-1-yl-6-piperidin-1-yl-7-pteridin-2-yl-8-(7H-purin-8-yl)-9-[5-[3-[2-[5-(4-pyridazin-3-yl-1H-pyrazol-3-yl)-3,4-dihydropyrazol-2-yl]pyrazolidin-1-yl]pyrazin-2-yl]-2H-pyran-6-yl]phenoxathiin-2-yl]-10H-phenoxazine
SMILESC1=CC(c2nccnc2N2CCCN2N2CCC(c3n[nH]cc3-c3cccnn3)=N2)=C(c2c3c(c(N4CCCCC4)c(-c4ncc5nccnc5n4)c2-c2nc4ncncc4[nH]2)Oc2c(cc(-c4cccc5c4Nc4ccccc4O5)c(-c4nncc5ccccc45)c2N2CCNCC2)S3)OC1
InChIInChI=1S/C74H60N24O3S/c1-6-28-94(29-7-1)65-58(72-81-40-51-70(88-72)79-24-22-77-51)57(73-87-52-39-76-41-82-71(52)89-73)59(66-45(15-10-35-99-66)63-74(80-25-23-78-63)96-30-11-31-98(96)97-32-20-50(93-97)60-47(38-85-91-60)48-17-9-21-83-90-48)69-68(65)101-67-55(102-69)36-46(44-14-8-19-54-61(44)86-49-16-4-5-18-53(49)100-54)56(64(67)95-33-26-75-27-34-95)62-43-13-3-2-12-42(43)37-84-92-62/h2-5,8-10,12-19,21-25,36-41,75,86H,1,6-7,11,20,26-35H2,(H,85,91)(H,76,82,87,89)
InChIKeyKOCUUALGTGLDMK-UHFFFAOYSA-N
XLogP12.08
TPSA292.35 Ų
H-Bond Donors4
H-Bond Acceptors26
Rotatable Bonds12
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001365.53
LogP ≤ 512.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Analyze 1-[3-phthalazin-1-yl-4-piperazin-1-yl-6-piperidin-1-yl-7-pteridin-2-yl-8-(7H-purin-8-yl)-9-[5-[3-[2-[5-(4-pyridazin-3-yl-1H-pyrazol-3-yl)-3,4-dihydropyrazol-2-yl]pyrazolidin-1-yl]pyrazin-2-yl]-2H-pyran-6-yl]phenoxathiin-2-yl]-10H-phenoxazine with MolForge

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Related Compounds

N-[2-[2-[3-[4-[2-methoxy-4-[3-[4-(2-methoxy-5-pyrazin-2-ylanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]-1H-pyrazol-5-yl]-5-phenylanilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]-1H-pyrazol-4-yl]ethoxy]-5-pyrimidin-2-ylphenyl]-3-(1H-pyrazol-3-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine
CID 132049223
1-[4-(9H-carbazol-1-yl)-6-cinnolin-3-yl-6-(1H-indazol-3-yl)-8a-indolizin-1-yl-7-(1H-indol-2-yl)-8-(2H-isoindol-1-yl)-4-isoquinolin-1-yl-1-(1,5-naphthyridin-2-yl)-2-phenanthridin-1-yl-2-phthalazin-1-yl-5-pteridin-2-yl-5-(7H-purin-2-yl)-3-(9H-pyrido[3,4-b]indol-1-yl)-7-quinazolin-2-yl-3-quinolin-2-yl-4a-(4H-quinolizin-1-yl)-8-quinoxalin-2-ylnaphthalen-1-yl]-6-(1H-imidazol-2-yl)-8-phenoxathiin-1-yl-4-pyrazin-2-yl-5-(1H-pyrazol-3-yl)-2-pyridazin-3-yl-3-pyrimidin-2-yl-7-(1H-pyrrol-2-yl)acridine
CID 141294656
1-[4-(1H-imidazo[4,5-b]pyridin-2-yl)-5-naphthalen-1-yl-4-(1,5-naphthyridin-2-yl)-3-phenazin-1-yl-2-(10H-phenothiazin-1-yl)-6-phthalazin-1-yl-5-pteridin-2-yl-3-quinazolin-2-ylcyclohexen-1-yl]-10H-phenoxazine
CID 141422689
CID 157516952
CID 157516952
CID 157584568
CID 157584568
CID 158405188
CID 158405188
6-N-(5-methyl-4-piperidin-2-yl-2-propan-2-yloxyphenyl)-4-N-(5-methyl-2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine;6-N-(5-methyl-4-piperidin-3-yl-2-propan-2-yloxyphenyl)-4-N-(5-methyl-2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine;2-N-[4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 161435653

Frequently Asked Questions

What is the IUPAC name of 1-[3-phthalazin-1-yl-4-piperazin-1-yl-6-piperidin-1-yl-7-pteridin-2-yl-8-(7H-purin-8-yl)-9-[5-[3-[2-[5-(4-pyridazin-3-yl-1H-pyrazol-3-yl)-3,4-dihydropyrazol-2-yl]pyrazolidin-1-yl]pyrazin-2-yl]-2H-pyran-6-yl]phenoxathiin-2-yl]-10H-phenoxazine?
The IUPAC name of 1-[3-phthalazin-1-yl-4-piperazin-1-yl-6-piperidin-1-yl-7-pteridin-2-yl-8-(7H-purin-8-yl)-9-[5-[3-[2-[5-(4-pyridazin-3-yl-1H-pyrazol-3-yl)-3,4-dihydropyrazol-2-yl]pyrazolidin-1-yl]pyrazin-2-yl]-2H-pyran-6-yl]phenoxathiin-2-yl]-10H-phenoxazine (CID 123433931) is 1-[3-phthalazin-1-yl-4-piperazin-1-yl-6-piperidin-1-yl-7-pteridin-2-yl-8-(7H-purin-8-yl)-9-[5-[3-[2-[5-(4-pyridazin-3-yl-1H-pyrazol-3-yl)-3,4-dihydropyrazol-2-yl]pyrazolidin-1-yl]pyrazin-2-yl]-2H-pyran-6-yl]phenoxathiin-2-yl]-10H-phenoxazine.
What is the SMILES notation for 1-[3-phthalazin-1-yl-4-piperazin-1-yl-6-piperidin-1-yl-7-pteridin-2-yl-8-(7H-purin-8-yl)-9-[5-[3-[2-[5-(4-pyridazin-3-yl-1H-pyrazol-3-yl)-3,4-dihydropyrazol-2-yl]pyrazolidin-1-yl]pyrazin-2-yl]-2H-pyran-6-yl]phenoxathiin-2-yl]-10H-phenoxazine?
The canonical SMILES for 1-[3-phthalazin-1-yl-4-piperazin-1-yl-6-piperidin-1-yl-7-pteridin-2-yl-8-(7H-purin-8-yl)-9-[5-[3-[2-[5-(4-pyridazin-3-yl-1H-pyrazol-3-yl)-3,4-dihydropyrazol-2-yl]pyrazolidin-1-yl]pyrazin-2-yl]-2H-pyran-6-yl]phenoxathiin-2-yl]-10H-phenoxazine is C1=CC(c2nccnc2N2CCCN2N2CCC(c3n[nH]cc3-c3cccnn3)=N2)=C(c2c3c(c(N4CCCCC4)c(-c4ncc5nccnc5n4)c2-c2nc4ncncc4[nH]2)Oc2c(cc(-c4cccc5c4Nc4ccccc4O5)c(-c4nncc5ccccc45)c2N2CCNCC2)S3)OC1.
What is the InChIKey of 1-[3-phthalazin-1-yl-4-piperazin-1-yl-6-piperidin-1-yl-7-pteridin-2-yl-8-(7H-purin-8-yl)-9-[5-[3-[2-[5-(4-pyridazin-3-yl-1H-pyrazol-3-yl)-3,4-dihydropyrazol-2-yl]pyrazolidin-1-yl]pyrazin-2-yl]-2H-pyran-6-yl]phenoxathiin-2-yl]-10H-phenoxazine?
The InChIKey is KOCUUALGTGLDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H60N24O3S/c1-6-28-94(29-7-1)65-58(72-81-40-51-70(88-72)79-24-22-77-51)57(73-87-52-39-76-41-82-71(52)89-73)59(66-45(15-10-35-99-66)63-74(80-25-23-78-63)96-30-11-31-98(96)97-32-20-50(93-97)60-47(38-85-91-60)48-17-9-21-83-90-48)69-68(65)101-67-55(102-69)36-46(44-14-8-19-54-61(44)86-49-16-4-5-18-53(49)100-54)56(64(67)95-33-26-75-27-34-95)62-43-13-3-2-12-42(43)37-84-92-62/h2-5,8-10,12-19,21-25,36-41,75,86H,1,6-7,11,20,26-35H2,(H,85,91)(H,76,82,87,89).
What are the key properties of 1-[3-phthalazin-1-yl-4-piperazin-1-yl-6-piperidin-1-yl-7-pteridin-2-yl-8-(7H-purin-8-yl)-9-[5-[3-[2-[5-(4-pyridazin-3-yl-1H-pyrazol-3-yl)-3,4-dihydropyrazol-2-yl]pyrazolidin-1-yl]pyrazin-2-yl]-2H-pyran-6-yl]phenoxathiin-2-yl]-10H-phenoxazine?
1-[3-phthalazin-1-yl-4-piperazin-1-yl-6-piperidin-1-yl-7-pteridin-2-yl-8-(7H-purin-8-yl)-9-[5-[3-[2-[5-(4-pyridazin-3-yl-1H-pyrazol-3-yl)-3,4-dihydropyrazol-2-yl]pyrazolidin-1-yl]pyrazin-2-yl]-2H-pyran-6-yl]phenoxathiin-2-yl]-10H-phenoxazine has a molecular weight of 1365.53 g/mol, XLogP of 12.08, 12 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-phthalazin-1-yl-4-piperazin-1-yl-6-piperidin-1-yl-7-pteridin-2-yl-8-(7H-purin-8-yl)-9-[5-[3-[2-[5-(4-pyridazin-3-yl-1H-pyrazol-3-yl)-3,4-dihydropyrazol-2-yl]pyrazolidin-1-yl]pyrazin-2-yl]-2H-pyran-6-yl]phenoxathiin-2-yl]-10H-phenoxazine is sourced from PubChem (CID 123433931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).