N-benzyl-3-[8-(2,6-difluorophenyl)-2-[2-(methylamino)ethylamino]-7-oxido-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-7-ium-4-yl]-4-methylbenzamide

C31H32F2N6O2 — CID 87861779

IUPACN-benzyl-3-[8-(2,6-difluorophenyl)-2-[2-(methylamino)ethylamino]-7-oxido-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-7-ium-4-yl]-4-methylbenzamide
SMILESCNCCNc1nc(-c2cc(C(=O)NCc3ccccc3)ccc2C)c2c(n1)C(c1c(F)cccc1F)[NH+]([O-])CC2
InChIInChI=1S/C31H32F2N6O2/c1-19-11-12-21(30(40)36-18-20-7-4-3-5-8-20)17-23(19)27-22-13-16-39(41)29(26-24(32)9-6-10-25(26)33)28(22)38-31(37-27)35-15-14-34-2/h3-12,17,29,34,39H,13-16,18H2,1-2H3,(H,36,40)(H,35,37,38)
InChIKeyHVHNCGOAEDFXJP-UHFFFAOYSA-N
MW558.63 g/mol
LogP3.32
Rot. Bonds9

About N-benzyl-3-[8-(2,6-difluorophenyl)-2-[2-(methylamino)ethylamino]-7-oxido-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-7-ium-4-yl]-4-methylbenzamide

N-benzyl-3-[8-(2,6-difluorophenyl)-2-[2-(methylamino)ethylamino]-7-oxido-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-7-ium-4-yl]-4-methylbenzamide (PubChem CID 87861779) has the molecular formula C31H32F2N6O2 and a molecular weight of 558.63 g/mol. Its IUPAC name is N-benzyl-3-[8-(2,6-difluorophenyl)-2-[2-(methylamino)ethylamino]-7-oxido-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-7-ium-4-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-benzyl-3-[8-(2,6-difluorophenyl)-2-[2-(methylamino)ethylamino]-7-oxido-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-7-ium-4-yl]-4-methylbenzamide
PubChem CID87861779
Molecular FormulaC31H32F2N6O2
Molecular Weight558.63 g/mol
Exact Mass558.26
IUPAC NameN-benzyl-3-[8-(2,6-difluorophenyl)-2-[2-(methylamino)ethylamino]-7-oxido-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-7-ium-4-yl]-4-methylbenzamide
SMILESCNCCNc1nc(-c2cc(C(=O)NCc3ccccc3)ccc2C)c2c(n1)C(c1c(F)cccc1F)[NH+]([O-])CC2
InChIInChI=1S/C31H32F2N6O2/c1-19-11-12-21(30(40)36-18-20-7-4-3-5-8-20)17-23(19)27-22-13-16-39(41)29(26-24(32)9-6-10-25(26)33)28(22)38-31(37-27)35-15-14-34-2/h3-12,17,29,34,39H,13-16,18H2,1-2H3,(H,36,40)(H,35,37,38)
InChIKeyHVHNCGOAEDFXJP-UHFFFAOYSA-N
XLogP3.32
TPSA106.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.63
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-benzyl-3-[8-(2,6-difluorophenyl)-2-[2-(methylamino)ethylamino]-7-oxido-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-7-ium-4-yl]-4-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[8-(2,6-difluorophenyl)-2-[2-(methylamino)ethylamino]-7-oxido-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-7-ium-4-yl]-4-methylbenzamide?
The IUPAC name of N-benzyl-3-[8-(2,6-difluorophenyl)-2-[2-(methylamino)ethylamino]-7-oxido-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-7-ium-4-yl]-4-methylbenzamide (CID 87861779) is N-benzyl-3-[8-(2,6-difluorophenyl)-2-[2-(methylamino)ethylamino]-7-oxido-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-7-ium-4-yl]-4-methylbenzamide.
What is the SMILES notation for N-benzyl-3-[8-(2,6-difluorophenyl)-2-[2-(methylamino)ethylamino]-7-oxido-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-7-ium-4-yl]-4-methylbenzamide?
The canonical SMILES for N-benzyl-3-[8-(2,6-difluorophenyl)-2-[2-(methylamino)ethylamino]-7-oxido-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-7-ium-4-yl]-4-methylbenzamide is CNCCNc1nc(-c2cc(C(=O)NCc3ccccc3)ccc2C)c2c(n1)C(c1c(F)cccc1F)[NH+]([O-])CC2.
What is the InChIKey of N-benzyl-3-[8-(2,6-difluorophenyl)-2-[2-(methylamino)ethylamino]-7-oxido-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-7-ium-4-yl]-4-methylbenzamide?
The InChIKey is HVHNCGOAEDFXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N6O2/c1-19-11-12-21(30(40)36-18-20-7-4-3-5-8-20)17-23(19)27-22-13-16-39(41)29(26-24(32)9-6-10-25(26)33)28(22)38-31(37-27)35-15-14-34-2/h3-12,17,29,34,39H,13-16,18H2,1-2H3,(H,36,40)(H,35,37,38).
What are the key properties of N-benzyl-3-[8-(2,6-difluorophenyl)-2-[2-(methylamino)ethylamino]-7-oxido-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-7-ium-4-yl]-4-methylbenzamide?
N-benzyl-3-[8-(2,6-difluorophenyl)-2-[2-(methylamino)ethylamino]-7-oxido-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-7-ium-4-yl]-4-methylbenzamide has a molecular weight of 558.63 g/mol, XLogP of 3.32, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[8-(2,6-difluorophenyl)-2-[2-(methylamino)ethylamino]-7-oxido-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-7-ium-4-yl]-4-methylbenzamide is sourced from PubChem (CID 87861779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).