N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-2-(4-methylsulfonylphenyl)pyrimidin-4-amine

C23H27FN6O2S — CID 176914801

IUPACN-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-2-(4-methylsulfonylphenyl)pyrimidin-4-amine
SMILESCCN1CCN(Cc2ccc(Nc3nc(-c4ccc(S(C)(=O)=O)cc4)ncc3F)nc2)CC1
InChIInChI=1S/C23H27FN6O2S/c1-3-29-10-12-30(13-11-29)16-17-4-9-21(25-14-17)27-23-20(24)15-26-22(28-23)18-5-7-19(8-6-18)33(2,31)32/h4-9,14-15H,3,10-13,16H2,1-2H3,(H,25,26,27,28)
InChIKeyCANMJAYBTDNJIX-UHFFFAOYSA-N
MW470.57 g/mol
LogP2.96
Rot. Bonds7

About N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-2-(4-methylsulfonylphenyl)pyrimidin-4-amine

N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-2-(4-methylsulfonylphenyl)pyrimidin-4-amine (PubChem CID 176914801) has the molecular formula C23H27FN6O2S and a molecular weight of 470.57 g/mol. Its IUPAC name is N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-2-(4-methylsulfonylphenyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-2-(4-methylsulfonylphenyl)pyrimidin-4-amine
PubChem CID176914801
Molecular FormulaC23H27FN6O2S
Molecular Weight470.57 g/mol
Exact Mass470.19
IUPAC NameN-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-2-(4-methylsulfonylphenyl)pyrimidin-4-amine
SMILESCCN1CCN(Cc2ccc(Nc3nc(-c4ccc(S(C)(=O)=O)cc4)ncc3F)nc2)CC1
InChIInChI=1S/C23H27FN6O2S/c1-3-29-10-12-30(13-11-29)16-17-4-9-21(25-14-17)27-23-20(24)15-26-22(28-23)18-5-7-19(8-6-18)33(2,31)32/h4-9,14-15H,3,10-13,16H2,1-2H3,(H,25,26,27,28)
InChIKeyCANMJAYBTDNJIX-UHFFFAOYSA-N
XLogP2.96
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-2-(4-methylsulfonylphenyl)pyrimidin-4-amine 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

(3R,4R)-1-(6-(3-(methylsulfonyl)phenyl)pyrimidin-4-yl)-4-(2,4,5-trifluorophenyl)piperidin-3-amine
CID 16058650
4-({4-[(2-Fluoro-5-methylphenyl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide
CID 6539017
2-isopropyl-7-(3-(methylsulfonyl)pyridin-2-yl)-N-(4-(trifluoromethyl)phenyl)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepin-4-amine
CID 52942485
2-(2-(piperidin-1-yl)-4-(4-(trifluoromethyl)phenylamino)-8,9-dihydro-5H-pyrimido[5,4-d]azepin-7(6H)-yl)pyridine-3-sulfonamide
CID 52942506
N,N-dimethyl-4-(2-(piperidin-1-yl)-7-(3-(trifluoromethyl)pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepin-4-ylamino)benzenesulfonamide
CID 52944788
3-(2-Methoxypyrimidin-5-yl)-5-(4-methylsulfonylphenyl)pyridin-2-amine
CID 53311217
5-(4-Methylsulfonylphenyl)-3-(6-pyrrolidin-1-yl-3-pyridyl)pyridin-2-amine
CID 53311306
5-[2-Amino-5-(4-methylsulfonylphenyl)-3-pyridyl]pyrimidin-2-amine
CID 53311397
3-(6-Fluoro-3-pyridyl)-5-(4-methylsulfonylphenyl)pyridin-2-amine
CID 53311562
1-(5-Methylpyrimidin-2-yl)-1''-(4-(methylsulfonyl)phenyl)-4,4''-bipiperidine
CID 54583894
US9676721, 96 2-cyano-3-(pyridin-4-yl)-1-{[4-(pyridine-3-sulfonyl)phenyl]methyl}guanidine
CID 56928784
US9676721, 57 2-cyano-1-({4-[6-(morpholin-4-yl)pyridine-3-sulfonyl]phenyl}methyl)-3-(pyridin-4-yl)guanidine
CID 56929356

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-2-(4-methylsulfonylphenyl)pyrimidin-4-amine?
The IUPAC name of N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-2-(4-methylsulfonylphenyl)pyrimidin-4-amine (CID 176914801) is N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-2-(4-methylsulfonylphenyl)pyrimidin-4-amine.
What is the SMILES notation for N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-2-(4-methylsulfonylphenyl)pyrimidin-4-amine?
The canonical SMILES for N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-2-(4-methylsulfonylphenyl)pyrimidin-4-amine is CCN1CCN(Cc2ccc(Nc3nc(-c4ccc(S(C)(=O)=O)cc4)ncc3F)nc2)CC1.
What is the InChIKey of N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-2-(4-methylsulfonylphenyl)pyrimidin-4-amine?
The InChIKey is CANMJAYBTDNJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6O2S/c1-3-29-10-12-30(13-11-29)16-17-4-9-21(25-14-17)27-23-20(24)15-26-22(28-23)18-5-7-19(8-6-18)33(2,31)32/h4-9,14-15H,3,10-13,16H2,1-2H3,(H,25,26,27,28).
What are the key properties of N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-2-(4-methylsulfonylphenyl)pyrimidin-4-amine?
N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-2-(4-methylsulfonylphenyl)pyrimidin-4-amine has a molecular weight of 470.57 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-2-(4-methylsulfonylphenyl)pyrimidin-4-amine is sourced from PubChem (CID 176914801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).