5-(cyclobutadienyl)-2-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-piperazin-1-ylpyrido[3,4-d]pyrimidine

C28H23N7 — CID 90099346

IUPAC5-(cyclobutadienyl)-2-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-piperazin-1-ylpyrido[3,4-d]pyrimidine
SMILESC1=CC(c2cncc3nc(-c4ccnc5[nH]c(-c6ccccc6)cc45)nc(N4CCNCC4)c23)=C1
InChIInChI=1S/C28H23N7/c1-2-5-19(6-3-1)23-15-21-20(9-10-31-26(21)32-23)27-33-24-17-30-16-22(18-7-4-8-18)25(24)28(34-27)35-13-11-29-12-14-35/h1-10,15-17,29H,11-14H2,(H,31,32)
InChIKeyCFBIIGYLABNMPB-UHFFFAOYSA-N
MW457.54 g/mol
LogP4.60
Rot. Bonds4

About 5-(cyclobutadienyl)-2-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-piperazin-1-ylpyrido[3,4-d]pyrimidine

5-(cyclobutadienyl)-2-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-piperazin-1-ylpyrido[3,4-d]pyrimidine (PubChem CID 90099346) has the molecular formula C28H23N7 and a molecular weight of 457.54 g/mol. Its IUPAC name is 5-(cyclobutadienyl)-2-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-piperazin-1-ylpyrido[3,4-d]pyrimidine.

Molecular Properties

Compound Name5-(cyclobutadienyl)-2-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-piperazin-1-ylpyrido[3,4-d]pyrimidine
PubChem CID90099346
Molecular FormulaC28H23N7
Molecular Weight457.54 g/mol
Exact Mass457.20
IUPAC Name5-(cyclobutadienyl)-2-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-piperazin-1-ylpyrido[3,4-d]pyrimidine
SMILESC1=CC(c2cncc3nc(-c4ccnc5[nH]c(-c6ccccc6)cc45)nc(N4CCNCC4)c23)=C1
InChIInChI=1S/C28H23N7/c1-2-5-19(6-3-1)23-15-21-20(9-10-31-26(21)32-23)27-33-24-17-30-16-22(18-7-4-8-18)25(24)28(34-27)35-13-11-29-12-14-35/h1-10,15-17,29H,11-14H2,(H,31,32)
InChIKeyCFBIIGYLABNMPB-UHFFFAOYSA-N
XLogP4.60
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(cyclobutadienyl)-4-piperazin-1-yl-2-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidine
CID 90099381
4-[5-(cyclobutadienyl)-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl]-N-[(1R)-1-(2-fluorophenyl)ethyl]pyridin-2-amine
CID 90098690
5-bromo-4-piperazin-1-yl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidine
CID 90099467
2-[2-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidine
CID 121279942
N-methyl-4-(4-piperazin-1-yl-5-propan-2-ylpyrido[3,4-d]pyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 155394421
5-(cyclobutadienyl)-N-methyl-2-(2-phenylsulfanyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-piperidin-4-ylpyrido[3,4-d]pyrimidin-4-amine
CID 118388715
4-piperazin-1-yl-5-propan-2-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrido[3,4-d]pyrimidine
CID 90098709
(3S)-1-[2-[2-(2-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]piperidin-3-amine
CID 118234600
(Z)-1-[4-(5-cyclobutyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-ethylsulfanyl-N-methylethenamine
CID 144885064
4-[4-chloro-5-(cyclobutadienyl)pyrido[3,4-d]pyrimidin-2-yl]-9H-pyrido[2,3-b]indole
CID 118388690
5-cyclopropyl-2-[2-[(2-methyloxolan-2-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-piperazin-1-ylpyrido[3,4-d]pyrimidine
CID 144599759
4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-3-fluoro-N-phenylpyridin-2-amine
CID 90098933

Frequently Asked Questions

What is the IUPAC name of 5-(cyclobutadienyl)-2-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-piperazin-1-ylpyrido[3,4-d]pyrimidine?
The IUPAC name of 5-(cyclobutadienyl)-2-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-piperazin-1-ylpyrido[3,4-d]pyrimidine (CID 90099346) is 5-(cyclobutadienyl)-2-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-piperazin-1-ylpyrido[3,4-d]pyrimidine.
What is the SMILES notation for 5-(cyclobutadienyl)-2-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-piperazin-1-ylpyrido[3,4-d]pyrimidine?
The canonical SMILES for 5-(cyclobutadienyl)-2-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-piperazin-1-ylpyrido[3,4-d]pyrimidine is C1=CC(c2cncc3nc(-c4ccnc5[nH]c(-c6ccccc6)cc45)nc(N4CCNCC4)c23)=C1.
What is the InChIKey of 5-(cyclobutadienyl)-2-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-piperazin-1-ylpyrido[3,4-d]pyrimidine?
The InChIKey is CFBIIGYLABNMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N7/c1-2-5-19(6-3-1)23-15-21-20(9-10-31-26(21)32-23)27-33-24-17-30-16-22(18-7-4-8-18)25(24)28(34-27)35-13-11-29-12-14-35/h1-10,15-17,29H,11-14H2,(H,31,32).
What are the key properties of 5-(cyclobutadienyl)-2-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-piperazin-1-ylpyrido[3,4-d]pyrimidine?
5-(cyclobutadienyl)-2-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-piperazin-1-ylpyrido[3,4-d]pyrimidine has a molecular weight of 457.54 g/mol, XLogP of 4.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclobutadienyl)-2-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-piperazin-1-ylpyrido[3,4-d]pyrimidine is sourced from PubChem (CID 90099346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).