[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-fluoro-6-methoxyphenyl)methanone

C18H22FN5O4S — CID 11743030

IUPAC[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-fluoro-6-methoxyphenyl)methanone
SMILESCOc1cccc(F)c1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N
InChIInChI=1S/C18H22FN5O4S/c1-28-14-5-3-4-13(19)15(14)16(25)12-10-21-18(23-17(12)20)22-11-6-8-24(9-7-11)29(2,26)27/h3-5,10-11H,6-9H2,1-2H3,(H3,20,21,22,23)
InChIKeyNWIPTENCWQPQTO-UHFFFAOYSA-N
MW423.47 g/mol
LogP1.27
Rot. Bonds6

About [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-fluoro-6-methoxyphenyl)methanone

[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-fluoro-6-methoxyphenyl)methanone (PubChem CID 11743030) has the molecular formula C18H22FN5O4S and a molecular weight of 423.47 g/mol. Its IUPAC name is [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-fluoro-6-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-fluoro-6-methoxyphenyl)methanone
PubChem CID11743030
Molecular FormulaC18H22FN5O4S
Molecular Weight423.47 g/mol
Exact Mass423.14
IUPAC Name[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-fluoro-6-methoxyphenyl)methanone
SMILESCOc1cccc(F)c1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N
InChIInChI=1S/C18H22FN5O4S/c1-28-14-5-3-4-13(19)15(14)16(25)12-10-21-18(23-17(12)20)22-11-6-8-24(9-7-11)29(2,26)27/h3-5,10-11H,6-9H2,1-2H3,(H3,20,21,22,23)
InChIKeyNWIPTENCWQPQTO-UHFFFAOYSA-N
XLogP1.27
TPSA127.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-fluoro-6-methoxyphenyl)methanone?
The IUPAC name of [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-fluoro-6-methoxyphenyl)methanone (CID 11743030) is [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-fluoro-6-methoxyphenyl)methanone.
What is the SMILES notation for [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-fluoro-6-methoxyphenyl)methanone?
The canonical SMILES for [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-fluoro-6-methoxyphenyl)methanone is COc1cccc(F)c1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N.
What is the InChIKey of [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-fluoro-6-methoxyphenyl)methanone?
The InChIKey is NWIPTENCWQPQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O4S/c1-28-14-5-3-4-13(19)15(14)16(25)12-10-21-18(23-17(12)20)22-11-6-8-24(9-7-11)29(2,26)27/h3-5,10-11H,6-9H2,1-2H3,(H3,20,21,22,23).
What are the key properties of [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-fluoro-6-methoxyphenyl)methanone?
[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-fluoro-6-methoxyphenyl)methanone has a molecular weight of 423.47 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-fluoro-6-methoxyphenyl)methanone is sourced from PubChem (CID 11743030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).