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

C26H24F3N7 — CID 90099381

IUPAC5-(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
SMILESCC(C)(c1cc2c(-c3nc(N4CCNCC4)c4c(C5=CC=C5)cncc4n3)ccnc2[nH]1)C(F)(F)F
InChIInChI=1S/C26H24F3N7/c1-25(2,26(27,28)29)20-12-17-16(6-7-32-22(17)34-20)23-33-19-14-31-13-18(15-4-3-5-15)21(19)24(35-23)36-10-8-30-9-11-36/h3-7,12-14,30H,8-11H2,1-2H3,(H,32,34)
InChIKeyKSKYWRFUXKCXOC-UHFFFAOYSA-N
MW491.52 g/mol
LogP4.77
Rot. Bonds4

About 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

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 (PubChem CID 90099381) has the molecular formula C26H24F3N7 and a molecular weight of 491.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(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
PubChem CID90099381
Molecular FormulaC26H24F3N7
Molecular Weight491.52 g/mol
Exact Mass491.20
IUPAC Name5-(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
SMILESCC(C)(c1cc2c(-c3nc(N4CCNCC4)c4c(C5=CC=C5)cncc4n3)ccnc2[nH]1)C(F)(F)F
InChIInChI=1S/C26H24F3N7/c1-25(2,26(27,28)29)20-12-17-16(6-7-32-22(17)34-20)23-33-19-14-31-13-18(15-4-3-5-15)21(19)24(35-23)36-10-8-30-9-11-36/h3-7,12-14,30H,8-11H2,1-2H3,(H,32,34)
InChIKeyKSKYWRFUXKCXOC-UHFFFAOYSA-N
XLogP4.77
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.52
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

5-(cyclobutadienyl)-2-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-piperazin-1-ylpyrido[3,4-d]pyrimidine
CID 90099346
5-bromo-4-piperazin-1-yl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidine
CID 90099467
1-[2-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]piperidin-4-ol
CID 90098795
4-[5-(cyclobutadienyl)-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl]-N-[(1R)-1-(2-fluorophenyl)ethyl]pyridin-2-amine
CID 90098690
4-[5-cyclopropyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]thiomorpholine
CID 90098572
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
[1-[5-cyclopropyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]methanol
CID 90098638
1-[2-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-ol
CID 90098538
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
4-(5-cyclopentyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-6-(trifluoromethoxy)-9H-pyrido[2,3-b]indole
CID 123708933
4-piperazin-1-yl-5-propan-2-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrido[3,4-d]pyrimidine
CID 90098709
ethyl 4-[5-cyclopropyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 90099427

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(c1cc2c(-c3nc(N4CCNCC4)c4c(C5=CC=C5)cncc4n3)ccnc2[nH]1)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is KSKYWRFUXKCXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N7/c1-25(2,26(27,28)29)20-12-17-16(6-7-32-22(17)34-20)23-33-19-14-31-13-18(15-4-3-5-15)21(19)24(35-23)36-10-8-30-9-11-36/h3-7,12-14,30H,8-11H2,1-2H3,(H,32,34).
What are the key properties of 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?
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 has a molecular weight of 491.52 g/mol, XLogP of 4.77, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90099381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).