2-[[2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-4-pyridinyl]methyl]-7-fluoroimidazo[1,2-c]quinazolin-5-amine

C27H23FN8O — CID 138689219

IUPAC2-[[2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-4-pyridinyl]methyl]-7-fluoroimidazo[1,2-c]quinazolin-5-amine
SMILESNc1nc2c(F)cccc2c2nc(Cc3ccnc(N4CCN(c5nc6ccccc6o5)CC4)c3)cn12
InChIInChI=1S/C27H23FN8O/c28-20-5-3-4-19-24(20)33-26(29)36-16-18(31-25(19)36)14-17-8-9-30-23(15-17)34-10-12-35(13-11-34)27-32-21-6-1-2-7-22(21)37-27/h1-9,15-16H,10-14H2,(H2,29,33)
InChIKeyMLHXIZBHRPWHGG-UHFFFAOYSA-N
MW494.53 g/mol
LogP4.06
Rot. Bonds4

About 2-[[2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-4-pyridinyl]methyl]-7-fluoroimidazo[1,2-c]quinazolin-5-amine

2-[[2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-4-pyridinyl]methyl]-7-fluoroimidazo[1,2-c]quinazolin-5-amine (PubChem CID 138689219) has the molecular formula C27H23FN8O and a molecular weight of 494.53 g/mol. Its IUPAC name is 2-[[2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-4-pyridinyl]methyl]-7-fluoroimidazo[1,2-c]quinazolin-5-amine.

Molecular Properties

Compound Name2-[[2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-4-pyridinyl]methyl]-7-fluoroimidazo[1,2-c]quinazolin-5-amine
PubChem CID138689219
Molecular FormulaC27H23FN8O
Molecular Weight494.53 g/mol
Exact Mass494.20
IUPAC Name2-[[2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-4-pyridinyl]methyl]-7-fluoroimidazo[1,2-c]quinazolin-5-amine
SMILESNc1nc2c(F)cccc2c2nc(Cc3ccnc(N4CCN(c5nc6ccccc6o5)CC4)c3)cn12
InChIInChI=1S/C27H23FN8O/c28-20-5-3-4-19-24(20)33-26(29)36-16-18(31-25(19)36)14-17-8-9-30-23(15-17)34-10-12-35(13-11-34)27-32-21-6-1-2-7-22(21)37-27/h1-9,15-16H,10-14H2,(H2,29,33)
InChIKeyMLHXIZBHRPWHGG-UHFFFAOYSA-N
XLogP4.06
TPSA101.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.53
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-4-pyridinyl]methyl]-7-fluoroimidazo[1,2-c]quinazolin-5-amine?
The IUPAC name of 2-[[2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-4-pyridinyl]methyl]-7-fluoroimidazo[1,2-c]quinazolin-5-amine (CID 138689219) is 2-[[2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-4-pyridinyl]methyl]-7-fluoroimidazo[1,2-c]quinazolin-5-amine.
What is the SMILES notation for 2-[[2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-4-pyridinyl]methyl]-7-fluoroimidazo[1,2-c]quinazolin-5-amine?
The canonical SMILES for 2-[[2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-4-pyridinyl]methyl]-7-fluoroimidazo[1,2-c]quinazolin-5-amine is Nc1nc2c(F)cccc2c2nc(Cc3ccnc(N4CCN(c5nc6ccccc6o5)CC4)c3)cn12.
What is the InChIKey of 2-[[2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-4-pyridinyl]methyl]-7-fluoroimidazo[1,2-c]quinazolin-5-amine?
The InChIKey is MLHXIZBHRPWHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN8O/c28-20-5-3-4-19-24(20)33-26(29)36-16-18(31-25(19)36)14-17-8-9-30-23(15-17)34-10-12-35(13-11-34)27-32-21-6-1-2-7-22(21)37-27/h1-9,15-16H,10-14H2,(H2,29,33).
What are the key properties of 2-[[2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-4-pyridinyl]methyl]-7-fluoroimidazo[1,2-c]quinazolin-5-amine?
2-[[2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-4-pyridinyl]methyl]-7-fluoroimidazo[1,2-c]quinazolin-5-amine has a molecular weight of 494.53 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-4-pyridinyl]methyl]-7-fluoroimidazo[1,2-c]quinazolin-5-amine is sourced from PubChem (CID 138689219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).