2-[[(2Z,4Z)-7-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-2-(methylideneamino)hepta-2,4-dienyl]amino]acetaldehyde;N-methylmethanamine

C29H34F3N7O2 — CID 153393151

IUPAC2-[[(2Z,4Z)-7-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-2-(methylideneamino)hepta-2,4-dienyl]amino]acetaldehyde;N-methylmethanamine
SMILESC=N/C(=C\C=C/CCOc1nc(N)nc(-c2ccc(F)cc2)c1-c1cc(C)nc(C(F)F)c1)CNCC=O.CNC
InChIInChI=1S/C27H27F3N6O2.C2H7N/c1-17-14-19(15-22(34-17)25(29)30)23-24(18-7-9-20(28)10-8-18)35-27(31)36-26(23)38-13-5-3-4-6-21(32-2)16-33-11-12-37;1-3-2/h3-4,6-10,12,14-15,25,33H,2,5,11,13,16H2,1H3,(H2,31,35,36);3H,1-2H3/b4-3-,21-6-;
InChIKeyKAELBYFDRDWVSP-OGMUMGDTSA-N
MW569.63 g/mol
LogP4.71
Rot. Bonds13

About 2-[[(2Z,4Z)-7-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-2-(methylideneamino)hepta-2,4-dienyl]amino]acetaldehyde;N-methylmethanamine

2-[[(2Z,4Z)-7-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-2-(methylideneamino)hepta-2,4-dienyl]amino]acetaldehyde;N-methylmethanamine (PubChem CID 153393151) has the molecular formula C29H34F3N7O2 and a molecular weight of 569.63 g/mol. Its IUPAC name is 2-[[(2Z,4Z)-7-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-2-(methylideneamino)hepta-2,4-dienyl]amino]acetaldehyde;N-methylmethanamine.

Molecular Properties

Compound Name2-[[(2Z,4Z)-7-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-2-(methylideneamino)hepta-2,4-dienyl]amino]acetaldehyde;N-methylmethanamine
PubChem CID153393151
Molecular FormulaC29H34F3N7O2
Molecular Weight569.63 g/mol
Exact Mass569.27
IUPAC Name2-[[(2Z,4Z)-7-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-2-(methylideneamino)hepta-2,4-dienyl]amino]acetaldehyde;N-methylmethanamine
SMILESC=N/C(=C\C=C/CCOc1nc(N)nc(-c2ccc(F)cc2)c1-c1cc(C)nc(C(F)F)c1)CNCC=O.CNC
InChIInChI=1S/C27H27F3N6O2.C2H7N/c1-17-14-19(15-22(34-17)25(29)30)23-24(18-7-9-20(28)10-8-18)35-27(31)36-26(23)38-13-5-3-4-6-21(32-2)16-33-11-12-37;1-3-2/h3-4,6-10,12,14-15,25,33H,2,5,11,13,16H2,1H3,(H2,31,35,36);3H,1-2H3/b4-3-,21-6-;
InChIKeyKAELBYFDRDWVSP-OGMUMGDTSA-N
XLogP4.71
TPSA127.41 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.63
LogP ≤ 54.71
H-Bond Donors ≤ 53
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl carbamate
CID 175094135
2-[[6-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-2-pyridinyl]methylamino]acetaldehyde
CID 153393233
methyl N-[4-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl]phenyl]carbamate
CID 153393248
lithium 2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyacetate
CID 153393409
methyl 4-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl]piperazine-1-carboxylate
CID 153393512
5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-(2-pyridin-2-ylethoxy)pyrimidin-2-amine
CID 153393430
5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[2-[[(4R)-4-methyl-1,3-oxazolidin-2-ylidene]amino]ethoxy]pyrimidin-2-amine
CID 166843253
1-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-5-methoxypentan-2-one
CID 163552326
5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[2-(pyridin-2-ylamino)ethoxy]pyrimidin-2-amine
CID 153393326
N-[4-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]oxan-4-yl]formamide;methoxymethane
CID 153393301
1-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl]-2-oxopyridine-3-carboxylic acid
CID 162480886
1-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-3-(1-methylpiperidin-4-yl)propan-2-one
CID 163871782

Frequently Asked Questions

What is the IUPAC name of 2-[[(2Z,4Z)-7-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-2-(methylideneamino)hepta-2,4-dienyl]amino]acetaldehyde;N-methylmethanamine?
The IUPAC name of 2-[[(2Z,4Z)-7-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-2-(methylideneamino)hepta-2,4-dienyl]amino]acetaldehyde;N-methylmethanamine (CID 153393151) is 2-[[(2Z,4Z)-7-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-2-(methylideneamino)hepta-2,4-dienyl]amino]acetaldehyde;N-methylmethanamine.
What is the SMILES notation for 2-[[(2Z,4Z)-7-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-2-(methylideneamino)hepta-2,4-dienyl]amino]acetaldehyde;N-methylmethanamine?
The canonical SMILES for 2-[[(2Z,4Z)-7-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-2-(methylideneamino)hepta-2,4-dienyl]amino]acetaldehyde;N-methylmethanamine is C=N/C(=C\C=C/CCOc1nc(N)nc(-c2ccc(F)cc2)c1-c1cc(C)nc(C(F)F)c1)CNCC=O.CNC.
What is the InChIKey of 2-[[(2Z,4Z)-7-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-2-(methylideneamino)hepta-2,4-dienyl]amino]acetaldehyde;N-methylmethanamine?
The InChIKey is KAELBYFDRDWVSP-OGMUMGDTSA-N. The full InChI is InChI=1S/C27H27F3N6O2.C2H7N/c1-17-14-19(15-22(34-17)25(29)30)23-24(18-7-9-20(28)10-8-18)35-27(31)36-26(23)38-13-5-3-4-6-21(32-2)16-33-11-12-37;1-3-2/h3-4,6-10,12,14-15,25,33H,2,5,11,13,16H2,1H3,(H2,31,35,36);3H,1-2H3/b4-3-,21-6-;.
What are the key properties of 2-[[(2Z,4Z)-7-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-2-(methylideneamino)hepta-2,4-dienyl]amino]acetaldehyde;N-methylmethanamine?
2-[[(2Z,4Z)-7-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-2-(methylideneamino)hepta-2,4-dienyl]amino]acetaldehyde;N-methylmethanamine has a molecular weight of 569.63 g/mol, XLogP of 4.71, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2Z,4Z)-7-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-2-(methylideneamino)hepta-2,4-dienyl]amino]acetaldehyde;N-methylmethanamine is sourced from PubChem (CID 153393151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).