2-N-(3-chloro-4-fluorophenyl)-5-(2,6-dimethoxy-4-pyridinyl)-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine

C22H26ClFN6O2 — CID 59353681

IUPAC2-N-(3-chloro-4-fluorophenyl)-5-(2,6-dimethoxy-4-pyridinyl)-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine
SMILESCOc1cc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCCCN(C)C)cc(OC)n1
InChIInChI=1S/C22H26ClFN6O2/c1-30(2)9-5-8-25-21-16(14-10-19(31-3)28-20(11-14)32-4)13-26-22(29-21)27-15-6-7-18(24)17(23)12-15/h6-7,10-13H,5,8-9H2,1-4H3,(H2,25,26,27,29)
InChIKeyWHFDENOLRRDESQ-UHFFFAOYSA-N
MW460.94 g/mol
LogP4.46
Rot. Bonds10

About 2-N-(3-chloro-4-fluorophenyl)-5-(2,6-dimethoxy-4-pyridinyl)-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine

2-N-(3-chloro-4-fluorophenyl)-5-(2,6-dimethoxy-4-pyridinyl)-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine (PubChem CID 59353681) has the molecular formula C22H26ClFN6O2 and a molecular weight of 460.94 g/mol. Its IUPAC name is 2-N-(3-chloro-4-fluorophenyl)-5-(2,6-dimethoxy-4-pyridinyl)-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3-chloro-4-fluorophenyl)-5-(2,6-dimethoxy-4-pyridinyl)-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine
PubChem CID59353681
Molecular FormulaC22H26ClFN6O2
Molecular Weight460.94 g/mol
Exact Mass460.18
IUPAC Name2-N-(3-chloro-4-fluorophenyl)-5-(2,6-dimethoxy-4-pyridinyl)-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine
SMILESCOc1cc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCCCN(C)C)cc(OC)n1
InChIInChI=1S/C22H26ClFN6O2/c1-30(2)9-5-8-25-21-16(14-10-19(31-3)28-20(11-14)32-4)13-26-22(29-21)27-15-6-7-18(24)17(23)12-15/h6-7,10-13H,5,8-9H2,1-4H3,(H2,25,26,27,29)
InChIKeyWHFDENOLRRDESQ-UHFFFAOYSA-N
XLogP4.46
TPSA84.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.94
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(3-chloro-4-fluoroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]-N-ethylbenzamide
CID 59353251
N-benzyl-5-[2-(3-chloro-4-fluoroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxamide
CID 59354172
2-N-(3-chloro-4-fluorophenyl)-5-(2,3-dihydro-1-benzofuran-2-yl)-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine
CID 90863021
5-[4-(2-acetamidoethylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid
CID 59353716
5-[2-(3-chloro-4-fluorophenyl)pyrimidin-5-yl]-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine
CID 68646518
3-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]propan-1-ol
CID 155546160
6-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3H-indole-2-carboxylic acid
CID 68647229
5-[2-(3,5-dichloroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxylic acid
CID 59354167
ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidin-5-yl]pyridine-3-carboxylate
CID 59354472
5-[2-(3-chloro-4-fluoroanilino)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid
CID 59354185
N-(3-chloro-4-fluorophenyl)-6-[3-(dimethylamino)propoxy]-7-methoxyquinazolin-4-amine
CID 19077498
N-[2-[[5-bromo-2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]ethyl]acetamide
CID 59354098

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-chloro-4-fluorophenyl)-5-(2,6-dimethoxy-4-pyridinyl)-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(3-chloro-4-fluorophenyl)-5-(2,6-dimethoxy-4-pyridinyl)-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine (CID 59353681) is 2-N-(3-chloro-4-fluorophenyl)-5-(2,6-dimethoxy-4-pyridinyl)-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(3-chloro-4-fluorophenyl)-5-(2,6-dimethoxy-4-pyridinyl)-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(3-chloro-4-fluorophenyl)-5-(2,6-dimethoxy-4-pyridinyl)-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine is COc1cc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCCCN(C)C)cc(OC)n1.
What is the InChIKey of 2-N-(3-chloro-4-fluorophenyl)-5-(2,6-dimethoxy-4-pyridinyl)-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine?
The InChIKey is WHFDENOLRRDESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClFN6O2/c1-30(2)9-5-8-25-21-16(14-10-19(31-3)28-20(11-14)32-4)13-26-22(29-21)27-15-6-7-18(24)17(23)12-15/h6-7,10-13H,5,8-9H2,1-4H3,(H2,25,26,27,29).
What are the key properties of 2-N-(3-chloro-4-fluorophenyl)-5-(2,6-dimethoxy-4-pyridinyl)-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine?
2-N-(3-chloro-4-fluorophenyl)-5-(2,6-dimethoxy-4-pyridinyl)-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine has a molecular weight of 460.94 g/mol, XLogP of 4.46, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-chloro-4-fluorophenyl)-5-(2,6-dimethoxy-4-pyridinyl)-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 59353681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).