1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-[(6-methoxy-3-pyridinyl)methyl]urea

C25H21ClN8O2 — CID 137431467

IUPAC1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-[(6-methoxy-3-pyridinyl)methyl]urea
SMILESCOc1ccc(CNC(=O)Nc2nc(-c3cc(Cl)c4[nH]ncc4c3)c(-c3ccccc3)nc2N)cn1
InChIInChI=1S/C25H21ClN8O2/c1-36-19-8-7-14(11-28-19)12-29-25(35)33-24-23(27)31-21(15-5-3-2-4-6-15)22(32-24)16-9-17-13-30-34-20(17)18(26)10-16/h2-11,13H,12H2,1H3,(H2,27,31)(H,30,34)(H2,29,32,33,35)
InChIKeyBOTWCVKXYAPQBU-UHFFFAOYSA-N
MW500.95 g/mol
LogP4.65
Rot. Bonds6

About 1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-[(6-methoxy-3-pyridinyl)methyl]urea

1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-[(6-methoxy-3-pyridinyl)methyl]urea (PubChem CID 137431467) has the molecular formula C25H21ClN8O2 and a molecular weight of 500.95 g/mol. Its IUPAC name is 1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-[(6-methoxy-3-pyridinyl)methyl]urea.

Molecular Properties

Compound Name1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-[(6-methoxy-3-pyridinyl)methyl]urea
PubChem CID137431467
Molecular FormulaC25H21ClN8O2
Molecular Weight500.95 g/mol
Exact Mass500.15
IUPAC Name1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-[(6-methoxy-3-pyridinyl)methyl]urea
SMILESCOc1ccc(CNC(=O)Nc2nc(-c3cc(Cl)c4[nH]ncc4c3)c(-c3ccccc3)nc2N)cn1
InChIInChI=1S/C25H21ClN8O2/c1-36-19-8-7-14(11-28-19)12-29-25(35)33-24-23(27)31-21(15-5-3-2-4-6-15)22(32-24)16-9-17-13-30-34-20(17)18(26)10-16/h2-11,13H,12H2,1H3,(H2,27,31)(H,30,34)(H2,29,32,33,35)
InChIKeyBOTWCVKXYAPQBU-UHFFFAOYSA-N
XLogP4.65
TPSA143.73 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.95
LogP ≤ 54.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-(2-methoxy-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea
CID 89536143
1-[3-(6-methoxy-3-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea
CID 92044901
1-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[3-(2-methylindazol-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 92044906
4-[2-[(3R,4S)-4-[(7-chloro-1H-pyrazolo[4,5-c]pyridin-4-yl)methylamino]-3-hydroxypiperidin-1-yl]ethyl]-6-methoxypyrido[2,3-b]pyrazin-3-one
CID 91800670
1-[3-(4-chloro-3-fluorophenoxy)cyclohexyl]-3-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 92044888
1-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-3-(3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl)urea
CID 118365075
1-(3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl)-3-(1,2,3,4-tetrahydroquinolin-3-yl)urea
CID 118365140
1-[3-methoxy-4-(triazol-1-ylmethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea
CID 118365149
1-[(2-chloro-6-methylphenyl)methyl]-3-(3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl)urea
CID 118365180
1-[(3-chloro-4-fluorophenyl)methyl]-3-(3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl)urea
CID 118365210
1-[(1R)-1-(4-chlorophenyl)propyl]-3-(3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl)urea
CID 118365245
1-[(1R)-1-(3-chlorophenyl)ethyl]-3-(3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl)urea
CID 118365248

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-[(6-methoxy-3-pyridinyl)methyl]urea?
The IUPAC name of 1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-[(6-methoxy-3-pyridinyl)methyl]urea (CID 137431467) is 1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-[(6-methoxy-3-pyridinyl)methyl]urea.
What is the SMILES notation for 1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-[(6-methoxy-3-pyridinyl)methyl]urea?
The canonical SMILES for 1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-[(6-methoxy-3-pyridinyl)methyl]urea is COc1ccc(CNC(=O)Nc2nc(-c3cc(Cl)c4[nH]ncc4c3)c(-c3ccccc3)nc2N)cn1.
What is the InChIKey of 1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-[(6-methoxy-3-pyridinyl)methyl]urea?
The InChIKey is BOTWCVKXYAPQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN8O2/c1-36-19-8-7-14(11-28-19)12-29-25(35)33-24-23(27)31-21(15-5-3-2-4-6-15)22(32-24)16-9-17-13-30-34-20(17)18(26)10-16/h2-11,13H,12H2,1H3,(H2,27,31)(H,30,34)(H2,29,32,33,35).
What are the key properties of 1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-[(6-methoxy-3-pyridinyl)methyl]urea?
1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-[(6-methoxy-3-pyridinyl)methyl]urea has a molecular weight of 500.95 g/mol, XLogP of 4.65, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-[(6-methoxy-3-pyridinyl)methyl]urea is sourced from PubChem (CID 137431467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).