1-[2-(7-chloro-1H-indazol-5-yl)-6-oxo-3-phenyl-5H-pyrido[2,3-b]pyrazin-7-yl]-3-(6-methoxy-3-pyridinyl)urea

C27H19ClN8O3 — CID 154656717

IUPAC1-[2-(7-chloro-1H-indazol-5-yl)-6-oxo-3-phenyl-5H-pyrido[2,3-b]pyrazin-7-yl]-3-(6-methoxy-3-pyridinyl)urea
SMILESCOc1ccc(NC(=O)Nc2cc3nc(-c4cc(Cl)c5[nH]ncc5c4)c(-c4ccccc4)nc3[nH]c2=O)cn1
InChIInChI=1S/C27H19ClN8O3/c1-39-21-8-7-17(13-29-21)31-27(38)33-20-11-19-25(35-26(20)37)34-23(14-5-3-2-4-6-14)24(32-19)15-9-16-12-30-36-22(16)18(28)10-15/h2-13H,1H3,(H,30,36)(H2,31,33,38)(H,34,35,37)
InChIKeyRFGLAQCAXIQZDG-UHFFFAOYSA-N
MW538.96 g/mol
LogP5.23
Rot. Bonds5

About 1-[2-(7-chloro-1H-indazol-5-yl)-6-oxo-3-phenyl-5H-pyrido[2,3-b]pyrazin-7-yl]-3-(6-methoxy-3-pyridinyl)urea

1-[2-(7-chloro-1H-indazol-5-yl)-6-oxo-3-phenyl-5H-pyrido[2,3-b]pyrazin-7-yl]-3-(6-methoxy-3-pyridinyl)urea (PubChem CID 154656717) has the molecular formula C27H19ClN8O3 and a molecular weight of 538.96 g/mol. Its IUPAC name is 1-[2-(7-chloro-1H-indazol-5-yl)-6-oxo-3-phenyl-5H-pyrido[2,3-b]pyrazin-7-yl]-3-(6-methoxy-3-pyridinyl)urea.

Molecular Properties

Compound Name1-[2-(7-chloro-1H-indazol-5-yl)-6-oxo-3-phenyl-5H-pyrido[2,3-b]pyrazin-7-yl]-3-(6-methoxy-3-pyridinyl)urea
PubChem CID154656717
Molecular FormulaC27H19ClN8O3
Molecular Weight538.96 g/mol
Exact Mass538.13
IUPAC Name1-[2-(7-chloro-1H-indazol-5-yl)-6-oxo-3-phenyl-5H-pyrido[2,3-b]pyrazin-7-yl]-3-(6-methoxy-3-pyridinyl)urea
SMILESCOc1ccc(NC(=O)Nc2cc3nc(-c4cc(Cl)c5[nH]ncc5c4)c(-c4ccccc4)nc3[nH]c2=O)cn1
InChIInChI=1S/C27H19ClN8O3/c1-39-21-8-7-17(13-29-21)31-27(38)33-20-11-19-25(35-26(20)37)34-23(14-5-3-2-4-6-14)24(32-19)15-9-16-12-30-36-22(16)18(28)10-15/h2-13H,1H3,(H,30,36)(H2,31,33,38)(H,34,35,37)
InChIKeyRFGLAQCAXIQZDG-UHFFFAOYSA-N
XLogP5.23
TPSA150.57 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.96
LogP ≤ 55.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(7-chloro-1H-indazol-5-yl)-6-oxo-3-phenyl-5H-pyrido[2,3-b]pyrazin-7-yl]-3-(6-methoxy-3-pyridinyl)urea?
The IUPAC name of 1-[2-(7-chloro-1H-indazol-5-yl)-6-oxo-3-phenyl-5H-pyrido[2,3-b]pyrazin-7-yl]-3-(6-methoxy-3-pyridinyl)urea (CID 154656717) is 1-[2-(7-chloro-1H-indazol-5-yl)-6-oxo-3-phenyl-5H-pyrido[2,3-b]pyrazin-7-yl]-3-(6-methoxy-3-pyridinyl)urea.
What is the SMILES notation for 1-[2-(7-chloro-1H-indazol-5-yl)-6-oxo-3-phenyl-5H-pyrido[2,3-b]pyrazin-7-yl]-3-(6-methoxy-3-pyridinyl)urea?
The canonical SMILES for 1-[2-(7-chloro-1H-indazol-5-yl)-6-oxo-3-phenyl-5H-pyrido[2,3-b]pyrazin-7-yl]-3-(6-methoxy-3-pyridinyl)urea is COc1ccc(NC(=O)Nc2cc3nc(-c4cc(Cl)c5[nH]ncc5c4)c(-c4ccccc4)nc3[nH]c2=O)cn1.
What is the InChIKey of 1-[2-(7-chloro-1H-indazol-5-yl)-6-oxo-3-phenyl-5H-pyrido[2,3-b]pyrazin-7-yl]-3-(6-methoxy-3-pyridinyl)urea?
The InChIKey is RFGLAQCAXIQZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClN8O3/c1-39-21-8-7-17(13-29-21)31-27(38)33-20-11-19-25(35-26(20)37)34-23(14-5-3-2-4-6-14)24(32-19)15-9-16-12-30-36-22(16)18(28)10-15/h2-13H,1H3,(H,30,36)(H2,31,33,38)(H,34,35,37).
What are the key properties of 1-[2-(7-chloro-1H-indazol-5-yl)-6-oxo-3-phenyl-5H-pyrido[2,3-b]pyrazin-7-yl]-3-(6-methoxy-3-pyridinyl)urea?
1-[2-(7-chloro-1H-indazol-5-yl)-6-oxo-3-phenyl-5H-pyrido[2,3-b]pyrazin-7-yl]-3-(6-methoxy-3-pyridinyl)urea has a molecular weight of 538.96 g/mol, XLogP of 5.23, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(7-chloro-1H-indazol-5-yl)-6-oxo-3-phenyl-5H-pyrido[2,3-b]pyrazin-7-yl]-3-(6-methoxy-3-pyridinyl)urea is sourced from PubChem (CID 154656717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).