7-[[4-(3,3-difluoroazetidin-1-yl)phenyl]methyl]-3-ethyl-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)-4,5-dihydropurine-2,6-dione

C25H29F2N7O2 — CID 155802782

IUPAC7-[[4-(3,3-difluoroazetidin-1-yl)phenyl]methyl]-3-ethyl-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)-4,5-dihydropurine-2,6-dione
SMILESCCN1C(=O)NC(=O)C2C1N=C(Cc1cn3c(n1)CCCC3)N2Cc1ccc(N2CC(F)(F)C2)cc1
InChIInChI=1S/C25H29F2N7O2/c1-2-33-22-21(23(35)30-24(33)36)34(12-16-6-8-18(9-7-16)32-14-25(26,27)15-32)20(29-22)11-17-13-31-10-4-3-5-19(31)28-17/h6-9,13,21-22H,2-5,10-12,14-15H2,1H3,(H,30,35,36)
InChIKeyKKVLPVGESPFNGL-UHFFFAOYSA-N
MW497.55 g/mol
LogP2.40
Rot. Bonds6

About 7-[[4-(3,3-difluoroazetidin-1-yl)phenyl]methyl]-3-ethyl-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)-4,5-dihydropurine-2,6-dione

7-[[4-(3,3-difluoroazetidin-1-yl)phenyl]methyl]-3-ethyl-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)-4,5-dihydropurine-2,6-dione (PubChem CID 155802782) has the molecular formula C25H29F2N7O2 and a molecular weight of 497.55 g/mol. Its IUPAC name is 7-[[4-(3,3-difluoroazetidin-1-yl)phenyl]methyl]-3-ethyl-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name7-[[4-(3,3-difluoroazetidin-1-yl)phenyl]methyl]-3-ethyl-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)-4,5-dihydropurine-2,6-dione
PubChem CID155802782
Molecular FormulaC25H29F2N7O2
Molecular Weight497.55 g/mol
Exact Mass497.24
IUPAC Name7-[[4-(3,3-difluoroazetidin-1-yl)phenyl]methyl]-3-ethyl-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)-4,5-dihydropurine-2,6-dione
SMILESCCN1C(=O)NC(=O)C2C1N=C(Cc1cn3c(n1)CCCC3)N2Cc1ccc(N2CC(F)(F)C2)cc1
InChIInChI=1S/C25H29F2N7O2/c1-2-33-22-21(23(35)30-24(33)36)34(12-16-6-8-18(9-7-16)32-14-25(26,27)15-32)20(29-22)11-17-13-31-10-4-3-5-19(31)28-17/h6-9,13,21-22H,2-5,10-12,14-15H2,1H3,(H,30,35,36)
InChIKeyKKVLPVGESPFNGL-UHFFFAOYSA-N
XLogP2.40
TPSA86.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-(3,3-difluoroazetidin-1-yl)phenyl]methyl]-3-ethyl-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)-4,5-dihydropurine-2,6-dione?
The IUPAC name of 7-[[4-(3,3-difluoroazetidin-1-yl)phenyl]methyl]-3-ethyl-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)-4,5-dihydropurine-2,6-dione (CID 155802782) is 7-[[4-(3,3-difluoroazetidin-1-yl)phenyl]methyl]-3-ethyl-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 7-[[4-(3,3-difluoroazetidin-1-yl)phenyl]methyl]-3-ethyl-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 7-[[4-(3,3-difluoroazetidin-1-yl)phenyl]methyl]-3-ethyl-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)-4,5-dihydropurine-2,6-dione is CCN1C(=O)NC(=O)C2C1N=C(Cc1cn3c(n1)CCCC3)N2Cc1ccc(N2CC(F)(F)C2)cc1.
What is the InChIKey of 7-[[4-(3,3-difluoroazetidin-1-yl)phenyl]methyl]-3-ethyl-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)-4,5-dihydropurine-2,6-dione?
The InChIKey is KKVLPVGESPFNGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N7O2/c1-2-33-22-21(23(35)30-24(33)36)34(12-16-6-8-18(9-7-16)32-14-25(26,27)15-32)20(29-22)11-17-13-31-10-4-3-5-19(31)28-17/h6-9,13,21-22H,2-5,10-12,14-15H2,1H3,(H,30,35,36).
What are the key properties of 7-[[4-(3,3-difluoroazetidin-1-yl)phenyl]methyl]-3-ethyl-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)-4,5-dihydropurine-2,6-dione?
7-[[4-(3,3-difluoroazetidin-1-yl)phenyl]methyl]-3-ethyl-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)-4,5-dihydropurine-2,6-dione has a molecular weight of 497.55 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(3,3-difluoroazetidin-1-yl)phenyl]methyl]-3-ethyl-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 155802782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).