3-[3,5-difluoro-4-[[2-[C-[4-(methoxymethyl)-6-[(3-methyl-4-pyridinyl)amino]pyrimidin-2-yl]-N-methylcarbonimidoyl]anilino]methyl]phenoxy]propanal

C30H30F2N6O3 — CID 145043413

IUPAC3-[3,5-difluoro-4-[[2-[C-[4-(methoxymethyl)-6-[(3-methyl-4-pyridinyl)amino]pyrimidin-2-yl]-N-methylcarbonimidoyl]anilino]methyl]phenoxy]propanal
SMILESC/N=C(\c1nc(COC)cc(Nc2ccncc2C)n1)c1ccccc1NCc1c(F)cc(OCCC=O)cc1F
InChIInChI=1S/C30H30F2N6O3/c1-19-16-34-10-9-26(19)37-28-13-20(18-40-3)36-30(38-28)29(33-2)22-7-4-5-8-27(22)35-17-23-24(31)14-21(15-25(23)32)41-12-6-11-39/h4-5,7-11,13-16,35H,6,12,17-18H2,1-3H3,(H,34,36,37,38)/b33-29-
InChIKeyARTWJTGVSODHAY-IYOYZZHUSA-N
MW560.61 g/mol
LogP5.40
Rot. Bonds13

About 3-[3,5-difluoro-4-[[2-[C-[4-(methoxymethyl)-6-[(3-methyl-4-pyridinyl)amino]pyrimidin-2-yl]-N-methylcarbonimidoyl]anilino]methyl]phenoxy]propanal

3-[3,5-difluoro-4-[[2-[C-[4-(methoxymethyl)-6-[(3-methyl-4-pyridinyl)amino]pyrimidin-2-yl]-N-methylcarbonimidoyl]anilino]methyl]phenoxy]propanal (PubChem CID 145043413) has the molecular formula C30H30F2N6O3 and a molecular weight of 560.61 g/mol. Its IUPAC name is 3-[3,5-difluoro-4-[[2-[C-[4-(methoxymethyl)-6-[(3-methyl-4-pyridinyl)amino]pyrimidin-2-yl]-N-methylcarbonimidoyl]anilino]methyl]phenoxy]propanal.

Molecular Properties

Compound Name3-[3,5-difluoro-4-[[2-[C-[4-(methoxymethyl)-6-[(3-methyl-4-pyridinyl)amino]pyrimidin-2-yl]-N-methylcarbonimidoyl]anilino]methyl]phenoxy]propanal
PubChem CID145043413
Molecular FormulaC30H30F2N6O3
Molecular Weight560.61 g/mol
Exact Mass560.23
IUPAC Name3-[3,5-difluoro-4-[[2-[C-[4-(methoxymethyl)-6-[(3-methyl-4-pyridinyl)amino]pyrimidin-2-yl]-N-methylcarbonimidoyl]anilino]methyl]phenoxy]propanal
SMILESC/N=C(\c1nc(COC)cc(Nc2ccncc2C)n1)c1ccccc1NCc1c(F)cc(OCCC=O)cc1F
InChIInChI=1S/C30H30F2N6O3/c1-19-16-34-10-9-26(19)37-28-13-20(18-40-3)36-30(38-28)29(33-2)22-7-4-5-8-27(22)35-17-23-24(31)14-21(15-25(23)32)41-12-6-11-39/h4-5,7-11,13-16,35H,6,12,17-18H2,1-3H3,(H,34,36,37,38)/b33-29-
InChIKeyARTWJTGVSODHAY-IYOYZZHUSA-N
XLogP5.40
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.61
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[[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
4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-methylpyrimidin-4-yl]amino]pyridine-3-carboxamide
CID 118962701
2-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]-5-(3-methoxypropyl)-N-pyridin-4-yl-3,4-dihydropyridin-6-amine
CID 145043324
2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-N-(3-methoxy-4-pyridinyl)-6-methylpyrimidin-4-amine
CID 118962636
4-[[4-fluoro-3-(methoxymethyl)phenyl]methylamino]pyridine-3-carboxamide
CID 133470671
2-[3,5-difluoro-4-[[3-[4-[(3-methyl-4-pyridinyl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol
CID 118962673
3-(3-methoxypropoxy)-N-(3-methyl-4-pyridinyl)benzamide
CID 71998645
methyl 6-[(3-methyl-4-pyridinyl)amino]pyridine-3-carboxylate
CID 66524293
lithium 4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-methylpyrimidin-4-yl]amino]pyridine-3-carboxylate
CID 118962597
2-[3,5-difluoro-4-[[3-[4-methyl-6-[[3-(trifluoromethoxy)-4-pyridinyl]amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol
CID 118962683
3-(3-hydroxyphenoxy)propanal
CID 84765037

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-difluoro-4-[[2-[C-[4-(methoxymethyl)-6-[(3-methyl-4-pyridinyl)amino]pyrimidin-2-yl]-N-methylcarbonimidoyl]anilino]methyl]phenoxy]propanal?
The IUPAC name of 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) is 3-[3,5-difluoro-4-[[2-[C-[4-(methoxymethyl)-6-[(3-methyl-4-pyridinyl)amino]pyrimidin-2-yl]-N-methylcarbonimidoyl]anilino]methyl]phenoxy]propanal.
What is the SMILES notation for 3-[3,5-difluoro-4-[[2-[C-[4-(methoxymethyl)-6-[(3-methyl-4-pyridinyl)amino]pyrimidin-2-yl]-N-methylcarbonimidoyl]anilino]methyl]phenoxy]propanal?
The canonical SMILES for 3-[3,5-difluoro-4-[[2-[C-[4-(methoxymethyl)-6-[(3-methyl-4-pyridinyl)amino]pyrimidin-2-yl]-N-methylcarbonimidoyl]anilino]methyl]phenoxy]propanal is C/N=C(\c1nc(COC)cc(Nc2ccncc2C)n1)c1ccccc1NCc1c(F)cc(OCCC=O)cc1F.
What is the InChIKey of 3-[3,5-difluoro-4-[[2-[C-[4-(methoxymethyl)-6-[(3-methyl-4-pyridinyl)amino]pyrimidin-2-yl]-N-methylcarbonimidoyl]anilino]methyl]phenoxy]propanal?
The InChIKey is ARTWJTGVSODHAY-IYOYZZHUSA-N. The full InChI is InChI=1S/C30H30F2N6O3/c1-19-16-34-10-9-26(19)37-28-13-20(18-40-3)36-30(38-28)29(33-2)22-7-4-5-8-27(22)35-17-23-24(31)14-21(15-25(23)32)41-12-6-11-39/h4-5,7-11,13-16,35H,6,12,17-18H2,1-3H3,(H,34,36,37,38)/b33-29-.
What are the key properties of 3-[3,5-difluoro-4-[[2-[C-[4-(methoxymethyl)-6-[(3-methyl-4-pyridinyl)amino]pyrimidin-2-yl]-N-methylcarbonimidoyl]anilino]methyl]phenoxy]propanal?
3-[3,5-difluoro-4-[[2-[C-[4-(methoxymethyl)-6-[(3-methyl-4-pyridinyl)amino]pyrimidin-2-yl]-N-methylcarbonimidoyl]anilino]methyl]phenoxy]propanal has a molecular weight of 560.61 g/mol, XLogP of 5.40, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-difluoro-4-[[2-[C-[4-(methoxymethyl)-6-[(3-methyl-4-pyridinyl)amino]pyrimidin-2-yl]-N-methylcarbonimidoyl]anilino]methyl]phenoxy]propanal is sourced from PubChem (CID 145043413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).