2-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]-5-(3-methoxypropyl)-N-pyridin-4-yl-3,4-dihydropyridin-6-amine

C30H33F2N5O2 — CID 145043324

IUPAC2-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]-5-(3-methoxypropyl)-N-pyridin-4-yl-3,4-dihydropyridin-6-amine
SMILES[H]/N=C(\C1=NC(Nc2ccncc2)=C(CCCOC)CC1)c1ccccc1NCc1c(F)cc(OCC)cc1F
InChIInChI=1S/C30H33F2N5O2/c1-3-39-22-17-25(31)24(26(32)18-22)19-35-27-9-5-4-8-23(27)29(33)28-11-10-20(7-6-16-38-2)30(37-28)36-21-12-14-34-15-13-21/h4-5,8-9,12-15,17-18,33,35H,3,6-7,10-11,16,19H2,1-2H3,(H,34,36)/b33-29-
InChIKeyNRMJKTWAFNIAEZ-IYOYZZHUSA-N
MW533.62 g/mol
LogP6.72
Rot. Bonds13

About 2-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]-5-(3-methoxypropyl)-N-pyridin-4-yl-3,4-dihydropyridin-6-amine

2-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]-5-(3-methoxypropyl)-N-pyridin-4-yl-3,4-dihydropyridin-6-amine (PubChem CID 145043324) has the molecular formula C30H33F2N5O2 and a molecular weight of 533.62 g/mol. Its IUPAC name is 2-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]-5-(3-methoxypropyl)-N-pyridin-4-yl-3,4-dihydropyridin-6-amine.

Molecular Properties

Compound Name2-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]-5-(3-methoxypropyl)-N-pyridin-4-yl-3,4-dihydropyridin-6-amine
PubChem CID145043324
Molecular FormulaC30H33F2N5O2
Molecular Weight533.62 g/mol
Exact Mass533.26
IUPAC Name2-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]-5-(3-methoxypropyl)-N-pyridin-4-yl-3,4-dihydropyridin-6-amine
SMILES[H]/N=C(\C1=NC(Nc2ccncc2)=C(CCCOC)CC1)c1ccccc1NCc1c(F)cc(OCC)cc1F
InChIInChI=1S/C30H33F2N5O2/c1-3-39-22-17-25(31)24(26(32)18-22)19-35-27-9-5-4-8-23(27)29(33)28-11-10-20(7-6-16-38-2)30(37-28)36-21-12-14-34-15-13-21/h4-5,8-9,12-15,17-18,33,35H,3,6-7,10-11,16,19H2,1-2H3,(H,34,36)/b33-29-
InChIKeyNRMJKTWAFNIAEZ-IYOYZZHUSA-N
XLogP6.72
TPSA91.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.62
LogP ≤ 56.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
5-[(3,3-difluoroazetidin-1-yl)methyl]-2-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]pyrimidin-4-amine
CID 145043470
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-[(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
4-[[2-(4-chloropyridine-2-carboximidoyl)anilino]methyl]-3,5-difluorophenol
CID 144714199
3-[3,5-difluoro-4-[[2-[C-[4-(methoxymethyl)-6-[(3-methyl-4-pyridinyl)amino]pyrimidin-2-yl]-N-methylcarbonimidoyl]anilino]methyl]phenoxy]propanal
CID 145043413
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
ethyl 2-[(2,6-difluorophenyl)methylamino]benzoate
CID 43322204
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-[3-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-1-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
CID 145361425
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
N-(3-ethoxyphenyl)-4-(ethylamino)pyridine-3-carboxamide
CID 81237400

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]-5-(3-methoxypropyl)-N-pyridin-4-yl-3,4-dihydropyridin-6-amine?
The IUPAC name of 2-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]-5-(3-methoxypropyl)-N-pyridin-4-yl-3,4-dihydropyridin-6-amine (CID 145043324) is 2-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]-5-(3-methoxypropyl)-N-pyridin-4-yl-3,4-dihydropyridin-6-amine.
What is the SMILES notation for 2-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]-5-(3-methoxypropyl)-N-pyridin-4-yl-3,4-dihydropyridin-6-amine?
The canonical SMILES for 2-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]-5-(3-methoxypropyl)-N-pyridin-4-yl-3,4-dihydropyridin-6-amine is [H]/N=C(\C1=NC(Nc2ccncc2)=C(CCCOC)CC1)c1ccccc1NCc1c(F)cc(OCC)cc1F.
What is the InChIKey of 2-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]-5-(3-methoxypropyl)-N-pyridin-4-yl-3,4-dihydropyridin-6-amine?
The InChIKey is NRMJKTWAFNIAEZ-IYOYZZHUSA-N. The full InChI is InChI=1S/C30H33F2N5O2/c1-3-39-22-17-25(31)24(26(32)18-22)19-35-27-9-5-4-8-23(27)29(33)28-11-10-20(7-6-16-38-2)30(37-28)36-21-12-14-34-15-13-21/h4-5,8-9,12-15,17-18,33,35H,3,6-7,10-11,16,19H2,1-2H3,(H,34,36)/b33-29-.
What are the key properties of 2-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]-5-(3-methoxypropyl)-N-pyridin-4-yl-3,4-dihydropyridin-6-amine?
2-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]-5-(3-methoxypropyl)-N-pyridin-4-yl-3,4-dihydropyridin-6-amine has a molecular weight of 533.62 g/mol, XLogP of 6.72, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]-5-(3-methoxypropyl)-N-pyridin-4-yl-3,4-dihydropyridin-6-amine is sourced from PubChem (CID 145043324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).