1-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-3-(1-methylpiperidin-4-yl)urea

C26H29FN8O3S — CID 162489211

IUPAC1-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-3-(1-methylpiperidin-4-yl)urea
SMILESCc1cnc(Nc2cccc(S(C)(=O)=O)c2F)nc1-c1c[nH]c2c(NC(=O)NC3CCN(C)CC3)nccc12
InChIInChI=1S/C26H29FN8O3S/c1-15-13-30-25(32-19-5-4-6-20(21(19)27)39(3,37)38)33-22(15)18-14-29-23-17(18)7-10-28-24(23)34-26(36)31-16-8-11-35(2)12-9-16/h4-7,10,13-14,16,29H,8-9,11-12H2,1-3H3,(H,30,32,33)(H2,28,31,34,36)
InChIKeyWEGIFKWDPFOOFH-UHFFFAOYSA-N
MW552.64 g/mol
LogP3.83
Rot. Bonds6

About 1-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-3-(1-methylpiperidin-4-yl)urea

1-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-3-(1-methylpiperidin-4-yl)urea (PubChem CID 162489211) has the molecular formula C26H29FN8O3S and a molecular weight of 552.64 g/mol. Its IUPAC name is 1-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-3-(1-methylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-3-(1-methylpiperidin-4-yl)urea
PubChem CID162489211
Molecular FormulaC26H29FN8O3S
Molecular Weight552.64 g/mol
Exact Mass552.21
IUPAC Name1-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-3-(1-methylpiperidin-4-yl)urea
SMILESCc1cnc(Nc2cccc(S(C)(=O)=O)c2F)nc1-c1c[nH]c2c(NC(=O)NC3CCN(C)CC3)nccc12
InChIInChI=1S/C26H29FN8O3S/c1-15-13-30-25(32-19-5-4-6-20(21(19)27)39(3,37)38)33-22(15)18-14-29-23-17(18)7-10-28-24(23)34-26(36)31-16-8-11-35(2)12-9-16/h4-7,10,13-14,16,29H,8-9,11-12H2,1-3H3,(H,30,32,33)(H2,28,31,34,36)
InChIKeyWEGIFKWDPFOOFH-UHFFFAOYSA-N
XLogP3.83
TPSA145.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.64
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-3-(1-methylpiperidin-4-yl)urea?
The IUPAC name of 1-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-3-(1-methylpiperidin-4-yl)urea (CID 162489211) is 1-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-3-(1-methylpiperidin-4-yl)urea.
What is the SMILES notation for 1-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-3-(1-methylpiperidin-4-yl)urea?
The canonical SMILES for 1-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-3-(1-methylpiperidin-4-yl)urea is Cc1cnc(Nc2cccc(S(C)(=O)=O)c2F)nc1-c1c[nH]c2c(NC(=O)NC3CCN(C)CC3)nccc12.
What is the InChIKey of 1-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-3-(1-methylpiperidin-4-yl)urea?
The InChIKey is WEGIFKWDPFOOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN8O3S/c1-15-13-30-25(32-19-5-4-6-20(21(19)27)39(3,37)38)33-22(15)18-14-29-23-17(18)7-10-28-24(23)34-26(36)31-16-8-11-35(2)12-9-16/h4-7,10,13-14,16,29H,8-9,11-12H2,1-3H3,(H,30,32,33)(H2,28,31,34,36).
What are the key properties of 1-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-3-(1-methylpiperidin-4-yl)urea?
1-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-3-(1-methylpiperidin-4-yl)urea has a molecular weight of 552.64 g/mol, XLogP of 3.83, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-3-(1-methylpiperidin-4-yl)urea is sourced from PubChem (CID 162489211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).