1-fluorobutyl 4-[3-[2-(oxan-4-ylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]piperazine-1-carboxylate

C27H33FN6O3 — CID 68721871

IUPAC1-fluorobutyl 4-[3-[2-(oxan-4-ylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]piperazine-1-carboxylate
SMILESCCCC(F)OC(=O)N1CCN(c2nc(-c3ccnc(NC4CCOCC4)c3)cc3cnccc23)CC1
InChIInChI=1S/C27H33FN6O3/c1-2-3-24(28)37-27(35)34-12-10-33(11-13-34)26-22-5-8-29-18-20(22)16-23(32-26)19-4-9-30-25(17-19)31-21-6-14-36-15-7-21/h4-5,8-9,16-18,21,24H,2-3,6-7,10-15H2,1H3,(H,30,31)
InChIKeyMFOGNZBWQYWSOC-UHFFFAOYSA-N
MW508.60 g/mol
LogP4.64
Rot. Bonds7

About 1-fluorobutyl 4-[3-[2-(oxan-4-ylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]piperazine-1-carboxylate

1-fluorobutyl 4-[3-[2-(oxan-4-ylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]piperazine-1-carboxylate (PubChem CID 68721871) has the molecular formula C27H33FN6O3 and a molecular weight of 508.60 g/mol. Its IUPAC name is 1-fluorobutyl 4-[3-[2-(oxan-4-ylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Name1-fluorobutyl 4-[3-[2-(oxan-4-ylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]piperazine-1-carboxylate
PubChem CID68721871
Molecular FormulaC27H33FN6O3
Molecular Weight508.60 g/mol
Exact Mass508.26
IUPAC Name1-fluorobutyl 4-[3-[2-(oxan-4-ylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]piperazine-1-carboxylate
SMILESCCCC(F)OC(=O)N1CCN(c2nc(-c3ccnc(NC4CCOCC4)c3)cc3cnccc23)CC1
InChIInChI=1S/C27H33FN6O3/c1-2-3-24(28)37-27(35)34-12-10-33(11-13-34)26-22-5-8-29-18-20(22)16-23(32-26)19-4-9-30-25(17-19)31-21-6-14-36-15-7-21/h4-5,8-9,16-18,21,24H,2-3,6-7,10-15H2,1H3,(H,30,31)
InChIKeyMFOGNZBWQYWSOC-UHFFFAOYSA-N
XLogP4.64
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.60
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-fluorobutyl 4-[3-[2-(oxan-4-ylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]piperazine-1-carboxylate?
The IUPAC name of 1-fluorobutyl 4-[3-[2-(oxan-4-ylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]piperazine-1-carboxylate (CID 68721871) is 1-fluorobutyl 4-[3-[2-(oxan-4-ylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]piperazine-1-carboxylate.
What is the SMILES notation for 1-fluorobutyl 4-[3-[2-(oxan-4-ylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]piperazine-1-carboxylate?
The canonical SMILES for 1-fluorobutyl 4-[3-[2-(oxan-4-ylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]piperazine-1-carboxylate is CCCC(F)OC(=O)N1CCN(c2nc(-c3ccnc(NC4CCOCC4)c3)cc3cnccc23)CC1.
What is the InChIKey of 1-fluorobutyl 4-[3-[2-(oxan-4-ylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]piperazine-1-carboxylate?
The InChIKey is MFOGNZBWQYWSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN6O3/c1-2-3-24(28)37-27(35)34-12-10-33(11-13-34)26-22-5-8-29-18-20(22)16-23(32-26)19-4-9-30-25(17-19)31-21-6-14-36-15-7-21/h4-5,8-9,16-18,21,24H,2-3,6-7,10-15H2,1H3,(H,30,31).
What are the key properties of 1-fluorobutyl 4-[3-[2-(oxan-4-ylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]piperazine-1-carboxylate?
1-fluorobutyl 4-[3-[2-(oxan-4-ylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]piperazine-1-carboxylate has a molecular weight of 508.60 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluorobutyl 4-[3-[2-(oxan-4-ylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]piperazine-1-carboxylate is sourced from PubChem (CID 68721871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).