N-[2-[[6-(4-chloro-3-fluoroanilino)-2-methylsulfinylpyrimidin-4-yl]amino]ethyl]-2-methoxypyridine-3-carboxamide

C20H20ClFN6O3S — CID 175477724

IUPACN-[2-[[6-(4-chloro-3-fluoroanilino)-2-methylsulfinylpyrimidin-4-yl]amino]ethyl]-2-methoxypyridine-3-carboxamide
SMILESCOc1ncccc1C(=O)NCCNc1cc(Nc2ccc(Cl)c(F)c2)nc(S(C)=O)n1
InChIInChI=1S/C20H20ClFN6O3S/c1-31-19-13(4-3-7-25-19)18(29)24-9-8-23-16-11-17(28-20(27-16)32(2)30)26-12-5-6-14(21)15(22)10-12/h3-7,10-11H,8-9H2,1-2H3,(H,24,29)(H2,23,26,27,28)
InChIKeyHOGQZHFVHYHHHD-UHFFFAOYSA-N
MW478.94 g/mol
LogP3.00
Rot. Bonds9

About N-[2-[[6-(4-chloro-3-fluoroanilino)-2-methylsulfinylpyrimidin-4-yl]amino]ethyl]-2-methoxypyridine-3-carboxamide

N-[2-[[6-(4-chloro-3-fluoroanilino)-2-methylsulfinylpyrimidin-4-yl]amino]ethyl]-2-methoxypyridine-3-carboxamide (PubChem CID 175477724) has the molecular formula C20H20ClFN6O3S and a molecular weight of 478.94 g/mol. Its IUPAC name is N-[2-[[6-(4-chloro-3-fluoroanilino)-2-methylsulfinylpyrimidin-4-yl]amino]ethyl]-2-methoxypyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[6-(4-chloro-3-fluoroanilino)-2-methylsulfinylpyrimidin-4-yl]amino]ethyl]-2-methoxypyridine-3-carboxamide
PubChem CID175477724
Molecular FormulaC20H20ClFN6O3S
Molecular Weight478.94 g/mol
Exact Mass478.10
IUPAC NameN-[2-[[6-(4-chloro-3-fluoroanilino)-2-methylsulfinylpyrimidin-4-yl]amino]ethyl]-2-methoxypyridine-3-carboxamide
SMILESCOc1ncccc1C(=O)NCCNc1cc(Nc2ccc(Cl)c(F)c2)nc(S(C)=O)n1
InChIInChI=1S/C20H20ClFN6O3S/c1-31-19-13(4-3-7-25-19)18(29)24-9-8-23-16-11-17(28-20(27-16)32(2)30)26-12-5-6-14(21)15(22)10-12/h3-7,10-11H,8-9H2,1-2H3,(H,24,29)(H2,23,26,27,28)
InChIKeyHOGQZHFVHYHHHD-UHFFFAOYSA-N
XLogP3.00
TPSA118.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.94
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[2-[[6-(4-chloro-3-fluoroanilino)-2-methylsulfinylpyrimidin-4-yl]amino]ethyl]-2-methoxypyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[(6-anilino-2-methylsulfinyl-pyrimidin-4-yl)amino]ethyl]-2-methoxy-pyridine-3-carboxamide
CID 163290499
N-[2-[[6-(4-bromoanilino)-2-methylsulfinyl-pyrimidin-4-yl]amino]ethyl]-2-methoxy-pyridine-3-carboxamide
CID 163290501
2-methoxy-N-[2-[[2-methylsulfinyl-6-(4-morpholinoanilino)pyrimidin-4-yl]amino]ethyl]pyridine-3-carboxamide
CID 163290529
N-[2-[[6-(4-fluoroanilino)-2-methylsulfinyl-pyrimidin-4-yl]amino]ethyl]-2-methoxy-pyridine-3-carboxamide
CID 163290538
N-[2-[[6-(4-chloroanilino)-2-methylsulfinyl-pyrimidin-4-yl]amino]ethyl]-2-methoxy-pyridine-3-carboxamide
CID 163290550
2-methoxy-N-[2-[[2-methylsulfonyl-6-(4-morpholinoanilino)pyrimidin-4-yl]amino]ethyl]pyridine-3-carboxamide
CID 164616208
N-[2-[[6-(4-iodoanilino)-2-methylsulfinyl-pyrimidin-4-yl]amino]ethyl]-2-methoxy-pyridine-3-carboxamide
CID 163290506
(2-Methoxy-3-pyridyl)-[4-[2-methylsulfanyl-6-(4-morpholinoanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 163290508
N-[2-[[6-(3,4-difluoroanilino)-2-methylsulfinyl-pyrimidin-4-yl]amino]ethyl]-2-methoxy-pyridine-3-carboxamide
CID 163290513
N-[2-[[6-(2-chloro-4-fluoro-anilino)-2-methylsulfinyl-pyrimidin-4-yl]amino]ethyl]-2-methoxy-pyridine-3-carboxamide
CID 163290522
2-methoxy-N-[2-[[2-methylsulfanyl-6-(4-morpholinoanilino)pyrimidin-4-yl]amino]ethyl]pyridine-3-carboxamide
CID 163290528
(2-Methoxy-3-pyridyl)-[4-[2-methylsulfinyl-6-(4-morpholinoanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 163290552

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-(4-chloro-3-fluoroanilino)-2-methylsulfinylpyrimidin-4-yl]amino]ethyl]-2-methoxypyridine-3-carboxamide?
The IUPAC name of N-[2-[[6-(4-chloro-3-fluoroanilino)-2-methylsulfinylpyrimidin-4-yl]amino]ethyl]-2-methoxypyridine-3-carboxamide (CID 175477724) is N-[2-[[6-(4-chloro-3-fluoroanilino)-2-methylsulfinylpyrimidin-4-yl]amino]ethyl]-2-methoxypyridine-3-carboxamide.
What is the SMILES notation for N-[2-[[6-(4-chloro-3-fluoroanilino)-2-methylsulfinylpyrimidin-4-yl]amino]ethyl]-2-methoxypyridine-3-carboxamide?
The canonical SMILES for N-[2-[[6-(4-chloro-3-fluoroanilino)-2-methylsulfinylpyrimidin-4-yl]amino]ethyl]-2-methoxypyridine-3-carboxamide is COc1ncccc1C(=O)NCCNc1cc(Nc2ccc(Cl)c(F)c2)nc(S(C)=O)n1.
What is the InChIKey of N-[2-[[6-(4-chloro-3-fluoroanilino)-2-methylsulfinylpyrimidin-4-yl]amino]ethyl]-2-methoxypyridine-3-carboxamide?
The InChIKey is HOGQZHFVHYHHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN6O3S/c1-31-19-13(4-3-7-25-19)18(29)24-9-8-23-16-11-17(28-20(27-16)32(2)30)26-12-5-6-14(21)15(22)10-12/h3-7,10-11H,8-9H2,1-2H3,(H,24,29)(H2,23,26,27,28).
What are the key properties of N-[2-[[6-(4-chloro-3-fluoroanilino)-2-methylsulfinylpyrimidin-4-yl]amino]ethyl]-2-methoxypyridine-3-carboxamide?
N-[2-[[6-(4-chloro-3-fluoroanilino)-2-methylsulfinylpyrimidin-4-yl]amino]ethyl]-2-methoxypyridine-3-carboxamide has a molecular weight of 478.94 g/mol, XLogP of 3.00, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-(4-chloro-3-fluoroanilino)-2-methylsulfinylpyrimidin-4-yl]amino]ethyl]-2-methoxypyridine-3-carboxamide is sourced from PubChem (CID 175477724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).