1-cyclopropylpyrazole;1-(2,4-difluorophenyl)-3-(oxan-4-yl)-7,8-dihydro-6H-purino[7,8-a]pyrrole

C25H26F2N6O — CID 168887860

IUPAC1-cyclopropylpyrazole;1-(2,4-difluorophenyl)-3-(oxan-4-yl)-7,8-dihydro-6H-purino[7,8-a]pyrrole
SMILESFc1ccc(-c2nc(C3CCOCC3)nc3nc4n(c23)CCC4)c(F)c1.c1cnn(C2CC2)c1
InChIInChI=1S/C19H18F2N4O.C6H8N2/c20-12-3-4-13(14(21)10-12)16-17-19(22-15-2-1-7-25(15)17)24-18(23-16)11-5-8-26-9-6-11;1-4-7-8(5-1)6-2-3-6/h3-4,10-11H,1-2,5-9H2;1,4-6H,2-3H2
InChIKeyKTCPTIPLVWGXAH-UHFFFAOYSA-N
MW464.52 g/mol
LogP4.83
Rot. Bonds3

About 1-cyclopropylpyrazole;1-(2,4-difluorophenyl)-3-(oxan-4-yl)-7,8-dihydro-6H-purino[7,8-a]pyrrole

1-cyclopropylpyrazole;1-(2,4-difluorophenyl)-3-(oxan-4-yl)-7,8-dihydro-6H-purino[7,8-a]pyrrole (PubChem CID 168887860) has the molecular formula C25H26F2N6O and a molecular weight of 464.52 g/mol. Its IUPAC name is 1-cyclopropylpyrazole;1-(2,4-difluorophenyl)-3-(oxan-4-yl)-7,8-dihydro-6H-purino[7,8-a]pyrrole.

Molecular Properties

Compound Name1-cyclopropylpyrazole;1-(2,4-difluorophenyl)-3-(oxan-4-yl)-7,8-dihydro-6H-purino[7,8-a]pyrrole
PubChem CID168887860
Molecular FormulaC25H26F2N6O
Molecular Weight464.52 g/mol
Exact Mass464.21
IUPAC Name1-cyclopropylpyrazole;1-(2,4-difluorophenyl)-3-(oxan-4-yl)-7,8-dihydro-6H-purino[7,8-a]pyrrole
SMILESFc1ccc(-c2nc(C3CCOCC3)nc3nc4n(c23)CCC4)c(F)c1.c1cnn(C2CC2)c1
InChIInChI=1S/C19H18F2N4O.C6H8N2/c20-12-3-4-13(14(21)10-12)16-17-19(22-15-2-1-7-25(15)17)24-18(23-16)11-5-8-26-9-6-11;1-4-7-8(5-1)6-2-3-6/h3-4,10-11H,1-2,5-9H2;1,4-6H,2-3H2
InChIKeyKTCPTIPLVWGXAH-UHFFFAOYSA-N
XLogP4.83
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropylpyrazole;1-(2,4-difluorophenyl)-3-(oxan-4-yl)-7,8-dihydro-6H-purino[7,8-a]pyrrole?
The IUPAC name of 1-cyclopropylpyrazole;1-(2,4-difluorophenyl)-3-(oxan-4-yl)-7,8-dihydro-6H-purino[7,8-a]pyrrole (CID 168887860) is 1-cyclopropylpyrazole;1-(2,4-difluorophenyl)-3-(oxan-4-yl)-7,8-dihydro-6H-purino[7,8-a]pyrrole.
What is the SMILES notation for 1-cyclopropylpyrazole;1-(2,4-difluorophenyl)-3-(oxan-4-yl)-7,8-dihydro-6H-purino[7,8-a]pyrrole?
The canonical SMILES for 1-cyclopropylpyrazole;1-(2,4-difluorophenyl)-3-(oxan-4-yl)-7,8-dihydro-6H-purino[7,8-a]pyrrole is Fc1ccc(-c2nc(C3CCOCC3)nc3nc4n(c23)CCC4)c(F)c1.c1cnn(C2CC2)c1.
What is the InChIKey of 1-cyclopropylpyrazole;1-(2,4-difluorophenyl)-3-(oxan-4-yl)-7,8-dihydro-6H-purino[7,8-a]pyrrole?
The InChIKey is KTCPTIPLVWGXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N4O.C6H8N2/c20-12-3-4-13(14(21)10-12)16-17-19(22-15-2-1-7-25(15)17)24-18(23-16)11-5-8-26-9-6-11;1-4-7-8(5-1)6-2-3-6/h3-4,10-11H,1-2,5-9H2;1,4-6H,2-3H2.
What are the key properties of 1-cyclopropylpyrazole;1-(2,4-difluorophenyl)-3-(oxan-4-yl)-7,8-dihydro-6H-purino[7,8-a]pyrrole?
1-cyclopropylpyrazole;1-(2,4-difluorophenyl)-3-(oxan-4-yl)-7,8-dihydro-6H-purino[7,8-a]pyrrole has a molecular weight of 464.52 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropylpyrazole;1-(2,4-difluorophenyl)-3-(oxan-4-yl)-7,8-dihydro-6H-purino[7,8-a]pyrrole is sourced from PubChem (CID 168887860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).