4-[5-(cyclobutadienyl)-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl]-N-[(1R)-1-(2-fluorophenyl)ethyl]pyridin-2-amine

C28H26FN7 — CID 90098690

IUPAC4-[5-(cyclobutadienyl)-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl]-N-[(1R)-1-(2-fluorophenyl)ethyl]pyridin-2-amine
SMILESC[C@@H](Nc1cc(-c2nc(N3CCNCC3)c3c(C4=CC=C4)cncc3n2)ccn1)c1ccccc1F
InChIInChI=1S/C28H26FN7/c1-18(21-7-2-3-8-23(21)29)33-25-15-20(9-10-32-25)27-34-24-17-31-16-22(19-5-4-6-19)26(24)28(35-27)36-13-11-30-12-14-36/h2-10,15-18,30H,11-14H2,1H3,(H,32,33)/t18-/m1/s1
InChIKeyLXDYLUUUNFBHEX-GOSISDBHSA-N
MW479.56 g/mol
LogP4.76
Rot. Bonds6

About 4-[5-(cyclobutadienyl)-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl]-N-[(1R)-1-(2-fluorophenyl)ethyl]pyridin-2-amine

4-[5-(cyclobutadienyl)-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl]-N-[(1R)-1-(2-fluorophenyl)ethyl]pyridin-2-amine (PubChem CID 90098690) has the molecular formula C28H26FN7 and a molecular weight of 479.56 g/mol. Its IUPAC name is 4-[5-(cyclobutadienyl)-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl]-N-[(1R)-1-(2-fluorophenyl)ethyl]pyridin-2-amine.

Molecular Properties

Compound Name4-[5-(cyclobutadienyl)-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl]-N-[(1R)-1-(2-fluorophenyl)ethyl]pyridin-2-amine
PubChem CID90098690
Molecular FormulaC28H26FN7
Molecular Weight479.56 g/mol
Exact Mass479.22
IUPAC Name4-[5-(cyclobutadienyl)-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl]-N-[(1R)-1-(2-fluorophenyl)ethyl]pyridin-2-amine
SMILESC[C@@H](Nc1cc(-c2nc(N3CCNCC3)c3c(C4=CC=C4)cncc3n2)ccn1)c1ccccc1F
InChIInChI=1S/C28H26FN7/c1-18(21-7-2-3-8-23(21)29)33-25-15-20(9-10-32-25)27-34-24-17-31-16-22(19-5-4-6-19)26(24)28(35-27)36-13-11-30-12-14-36/h2-10,15-18,30H,11-14H2,1H3,(H,32,33)/t18-/m1/s1
InChIKeyLXDYLUUUNFBHEX-GOSISDBHSA-N
XLogP4.76
TPSA78.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[5-(cyclobutadienyl)-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl]-N-[(1R)-1-(2-fluorophenyl)ethyl]pyridin-2-amine 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
4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-(2-fluorophenyl)pyridin-2-amine
CID 86716695
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
N-(2,6-difluorophenyl)-4-(5-ethenyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)pyridin-2-amine
CID 90099690
N-[4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-2-fluoropyridin-3-amine
CID 90099296
4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-(2-methylphenyl)pyridin-2-amine
CID 90099798
N-[4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-2-methylpyridin-3-amine
CID 90099357
3,5-difluoro-N-[4-[4-piperazin-1-yl-5-(trifluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]pyridin-2-amine
CID 90098876
4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-[1-(2,6-difluorophenyl)pyrazol-4-yl]pyridin-2-amine
CID 90099117
2-[[4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]amino]benzonitrile
CID 90098535
N-[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]pyrimidin-5-amine
CID 90099994
4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-(2,4-difluoro-5-methoxyphenyl)pyridin-2-amine
CID 90099605

Frequently Asked Questions

What is the IUPAC name of 4-[5-(cyclobutadienyl)-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl]-N-[(1R)-1-(2-fluorophenyl)ethyl]pyridin-2-amine?
The IUPAC name of 4-[5-(cyclobutadienyl)-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl]-N-[(1R)-1-(2-fluorophenyl)ethyl]pyridin-2-amine (CID 90098690) is 4-[5-(cyclobutadienyl)-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl]-N-[(1R)-1-(2-fluorophenyl)ethyl]pyridin-2-amine.
What is the SMILES notation for 4-[5-(cyclobutadienyl)-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl]-N-[(1R)-1-(2-fluorophenyl)ethyl]pyridin-2-amine?
The canonical SMILES for 4-[5-(cyclobutadienyl)-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl]-N-[(1R)-1-(2-fluorophenyl)ethyl]pyridin-2-amine is C[C@@H](Nc1cc(-c2nc(N3CCNCC3)c3c(C4=CC=C4)cncc3n2)ccn1)c1ccccc1F.
What is the InChIKey of 4-[5-(cyclobutadienyl)-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl]-N-[(1R)-1-(2-fluorophenyl)ethyl]pyridin-2-amine?
The InChIKey is LXDYLUUUNFBHEX-GOSISDBHSA-N. The full InChI is InChI=1S/C28H26FN7/c1-18(21-7-2-3-8-23(21)29)33-25-15-20(9-10-32-25)27-34-24-17-31-16-22(19-5-4-6-19)26(24)28(35-27)36-13-11-30-12-14-36/h2-10,15-18,30H,11-14H2,1H3,(H,32,33)/t18-/m1/s1.
What are the key properties of 4-[5-(cyclobutadienyl)-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl]-N-[(1R)-1-(2-fluorophenyl)ethyl]pyridin-2-amine?
4-[5-(cyclobutadienyl)-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl]-N-[(1R)-1-(2-fluorophenyl)ethyl]pyridin-2-amine has a molecular weight of 479.56 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(cyclobutadienyl)-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl]-N-[(1R)-1-(2-fluorophenyl)ethyl]pyridin-2-amine is sourced from PubChem (CID 90098690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).