4-[3-fluoro-5-[2-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]phenyl]piperazine-1-carboxylic acid

C29H26FN9O3 — CID 68772666

IUPAC4-[3-fluoro-5-[2-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]phenyl]piperazine-1-carboxylic acid
SMILESCOc1ccc(-c2ncn(-c3ccc(Nc4nccc(-c5cc(F)cc(N6CCN(C(=O)O)CC6)c5)n4)cc3)n2)cn1
InChIInChI=1S/C29H26FN9O3/c1-42-26-7-2-19(17-32-26)27-33-18-39(36-27)23-5-3-22(4-6-23)34-28-31-9-8-25(35-28)20-14-21(30)16-24(15-20)37-10-12-38(13-11-37)29(40)41/h2-9,14-18H,10-13H2,1H3,(H,40,41)(H,31,34,35)
InChIKeyIQKLIPQVONMNIY-UHFFFAOYSA-N
MW567.59 g/mol
LogP4.48
Rot. Bonds7

About 4-[3-fluoro-5-[2-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]phenyl]piperazine-1-carboxylic acid

4-[3-fluoro-5-[2-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]phenyl]piperazine-1-carboxylic acid (PubChem CID 68772666) has the molecular formula C29H26FN9O3 and a molecular weight of 567.59 g/mol. Its IUPAC name is 4-[3-fluoro-5-[2-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]phenyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-fluoro-5-[2-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]phenyl]piperazine-1-carboxylic acid
PubChem CID68772666
Molecular FormulaC29H26FN9O3
Molecular Weight567.59 g/mol
Exact Mass567.21
IUPAC Name4-[3-fluoro-5-[2-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]phenyl]piperazine-1-carboxylic acid
SMILESCOc1ccc(-c2ncn(-c3ccc(Nc4nccc(-c5cc(F)cc(N6CCN(C(=O)O)CC6)c5)n4)cc3)n2)cn1
InChIInChI=1S/C29H26FN9O3/c1-42-26-7-2-19(17-32-26)27-33-18-39(36-27)23-5-3-22(4-6-23)34-28-31-9-8-25(35-28)20-14-21(30)16-24(15-20)37-10-12-38(13-11-37)29(40)41/h2-9,14-18H,10-13H2,1H3,(H,40,41)(H,31,34,35)
InChIKeyIQKLIPQVONMNIY-UHFFFAOYSA-N
XLogP4.48
TPSA134.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.59
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-5-[2-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]phenyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[3-fluoro-5-[2-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]phenyl]piperazine-1-carboxylic acid (CID 68772666) is 4-[3-fluoro-5-[2-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]phenyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[3-fluoro-5-[2-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]phenyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[3-fluoro-5-[2-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]phenyl]piperazine-1-carboxylic acid is COc1ccc(-c2ncn(-c3ccc(Nc4nccc(-c5cc(F)cc(N6CCN(C(=O)O)CC6)c5)n4)cc3)n2)cn1.
What is the InChIKey of 4-[3-fluoro-5-[2-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]phenyl]piperazine-1-carboxylic acid?
The InChIKey is IQKLIPQVONMNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN9O3/c1-42-26-7-2-19(17-32-26)27-33-18-39(36-27)23-5-3-22(4-6-23)34-28-31-9-8-25(35-28)20-14-21(30)16-24(15-20)37-10-12-38(13-11-37)29(40)41/h2-9,14-18H,10-13H2,1H3,(H,40,41)(H,31,34,35).
What are the key properties of 4-[3-fluoro-5-[2-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]phenyl]piperazine-1-carboxylic acid?
4-[3-fluoro-5-[2-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]phenyl]piperazine-1-carboxylic acid has a molecular weight of 567.59 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-5-[2-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]phenyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 68772666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).