2-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]-6-ethyl-N-(2-methyl-4-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine

C31H33F2N7O — CID 145043236

IUPAC2-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]-6-ethyl-N-(2-methyl-4-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
SMILES[H]/N=C(/c1nc2c(c(Nc3ccnc(C)c3)n1)CN(CC)CC2)c1ccccc1NCc1c(F)cc(OCC)cc1F
InChIInChI=1S/C31H33F2N7O/c1-4-40-13-11-28-24(18-40)30(37-20-10-12-35-19(3)14-20)39-31(38-28)29(34)22-8-6-7-9-27(22)36-17-23-25(32)15-21(41-5-2)16-26(23)33/h6-10,12,14-16,34,36H,4-5,11,13,17-18H2,1-3H3,(H,35,37,38,39)/b34-29+
InChIKeyKAZQPDLDPCXCIC-RIHQVDFKSA-N
MW557.65 g/mol
LogP6.01
Rot. Bonds10

About 2-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]-6-ethyl-N-(2-methyl-4-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine

2-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]-6-ethyl-N-(2-methyl-4-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine (PubChem CID 145043236) has the molecular formula C31H33F2N7O and a molecular weight of 557.65 g/mol. Its IUPAC name is 2-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]-6-ethyl-N-(2-methyl-4-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]-6-ethyl-N-(2-methyl-4-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
PubChem CID145043236
Molecular FormulaC31H33F2N7O
Molecular Weight557.65 g/mol
Exact Mass557.27
IUPAC Name2-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]-6-ethyl-N-(2-methyl-4-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
SMILES[H]/N=C(/c1nc2c(c(Nc3ccnc(C)c3)n1)CN(CC)CC2)c1ccccc1NCc1c(F)cc(OCC)cc1F
InChIInChI=1S/C31H33F2N7O/c1-4-40-13-11-28-24(18-40)30(37-20-10-12-35-19(3)14-20)39-31(38-28)29(34)22-8-6-7-9-27(22)36-17-23-25(32)15-21(41-5-2)16-26(23)33/h6-10,12,14-16,34,36H,4-5,11,13,17-18H2,1-3H3,(H,35,37,38,39)/b34-29+
InChIKeyKAZQPDLDPCXCIC-RIHQVDFKSA-N
XLogP6.01
TPSA99.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.65
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-[(3,3-difluoroazetidin-1-yl)methyl]-2-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]pyrimidin-4-amine
CID 145043470
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-ethyl-N-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
CID 118962558
2-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]-5-(3-methoxypropyl)-N-pyridin-4-yl-3,4-dihydropyridin-6-amine
CID 145043324
[[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]-[4-[(3-methyl-4-pyridinyl)amino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]methylidene]azanium
CID 145043484
2-[3,5-difluoro-4-[[2-[5-methoxy-4-[(3-methoxy-4-pyridinyl)amino]pyrimidine-2-carboximidoyl]anilino]methyl]phenoxy]ethanol
CID 135196126
5-(azetidin-3-ylmethyl)-N-[2-(difluoromethyl)-4-pyridinyl]-2-[1-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]pent-1-enyl]pyrimidin-4-amine
CID 118972211
4-[[2-(4-chloropyridine-2-carboximidoyl)anilino]methyl]-3,5-difluorophenol
CID 144714199
N-[1-[4-[[1-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]-1-iminopropan-2-ylidene]amino]-2,5-dihydro-1H-pyrrol-3-yl]-2-methylbut-1-enyl]-2-(trifluoromethyl)pyridin-4-amine
CID 145043241
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(1-methylpiperidin-4-yl)-N-(2-methyl-4-pyridinyl)pyrimidin-4-amine
CID 145043375
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
CID 118962732
2-ethyl-N-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide
CID 108733226
N-(4-chloro-2-pyridinyl)-2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide
CID 108792777

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]-6-ethyl-N-(2-methyl-4-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine?
The IUPAC name of 2-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]-6-ethyl-N-(2-methyl-4-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine (CID 145043236) is 2-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]-6-ethyl-N-(2-methyl-4-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]-6-ethyl-N-(2-methyl-4-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]-6-ethyl-N-(2-methyl-4-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine is [H]/N=C(/c1nc2c(c(Nc3ccnc(C)c3)n1)CN(CC)CC2)c1ccccc1NCc1c(F)cc(OCC)cc1F.
What is the InChIKey of 2-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]-6-ethyl-N-(2-methyl-4-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine?
The InChIKey is KAZQPDLDPCXCIC-RIHQVDFKSA-N. The full InChI is InChI=1S/C31H33F2N7O/c1-4-40-13-11-28-24(18-40)30(37-20-10-12-35-19(3)14-20)39-31(38-28)29(34)22-8-6-7-9-27(22)36-17-23-25(32)15-21(41-5-2)16-26(23)33/h6-10,12,14-16,34,36H,4-5,11,13,17-18H2,1-3H3,(H,35,37,38,39)/b34-29+.
What are the key properties of 2-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]-6-ethyl-N-(2-methyl-4-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine?
2-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]-6-ethyl-N-(2-methyl-4-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine has a molecular weight of 557.65 g/mol, XLogP of 6.01, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]-6-ethyl-N-(2-methyl-4-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine is sourced from PubChem (CID 145043236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).