N-[3-[3-(7-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-methylphenyl]pyrido[3,4-b]pyrazin-5-amine

C28H20ClN5O — CID 140881877

IUPACN-[3-[3-(7-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-methylphenyl]pyrido[3,4-b]pyrazin-5-amine
SMILESCc1c(Nc2nccc3nccnc23)cccc1-c1cccc(-c2nc3cccc(Cl)c3o2)c1C
InChIInChI=1S/C28H20ClN5O/c1-16-18(6-3-8-20(16)28-34-24-11-5-9-21(29)26(24)35-28)19-7-4-10-22(17(19)2)33-27-25-23(12-13-32-27)30-14-15-31-25/h3-15H,1-2H3,(H,32,33)
InChIKeySHUSKUOQHFSHQY-UHFFFAOYSA-N
MW477.96 g/mol
LogP7.51
Rot. Bonds4

About N-[3-[3-(7-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-methylphenyl]pyrido[3,4-b]pyrazin-5-amine

N-[3-[3-(7-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-methylphenyl]pyrido[3,4-b]pyrazin-5-amine (PubChem CID 140881877) has the molecular formula C28H20ClN5O and a molecular weight of 477.96 g/mol. Its IUPAC name is N-[3-[3-(7-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-methylphenyl]pyrido[3,4-b]pyrazin-5-amine.

Molecular Properties

Compound NameN-[3-[3-(7-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-methylphenyl]pyrido[3,4-b]pyrazin-5-amine
PubChem CID140881877
Molecular FormulaC28H20ClN5O
Molecular Weight477.96 g/mol
Exact Mass477.14
IUPAC NameN-[3-[3-(7-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-methylphenyl]pyrido[3,4-b]pyrazin-5-amine
SMILESCc1c(Nc2nccc3nccnc23)cccc1-c1cccc(-c2nc3cccc(Cl)c3o2)c1C
InChIInChI=1S/C28H20ClN5O/c1-16-18(6-3-8-20(16)28-34-24-11-5-9-21(29)26(24)35-28)19-7-4-10-22(17(19)2)33-27-25-23(12-13-32-27)30-14-15-31-25/h3-15H,1-2H3,(H,32,33)
InChIKeySHUSKUOQHFSHQY-UHFFFAOYSA-N
XLogP7.51
TPSA76.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.96
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(7-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-methylphenyl]pyrido[3,4-b]pyrazin-5-amine?
The IUPAC name of N-[3-[3-(7-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-methylphenyl]pyrido[3,4-b]pyrazin-5-amine (CID 140881877) is N-[3-[3-(7-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-methylphenyl]pyrido[3,4-b]pyrazin-5-amine.
What is the SMILES notation for N-[3-[3-(7-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-methylphenyl]pyrido[3,4-b]pyrazin-5-amine?
The canonical SMILES for N-[3-[3-(7-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-methylphenyl]pyrido[3,4-b]pyrazin-5-amine is Cc1c(Nc2nccc3nccnc23)cccc1-c1cccc(-c2nc3cccc(Cl)c3o2)c1C.
What is the InChIKey of N-[3-[3-(7-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-methylphenyl]pyrido[3,4-b]pyrazin-5-amine?
The InChIKey is SHUSKUOQHFSHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClN5O/c1-16-18(6-3-8-20(16)28-34-24-11-5-9-21(29)26(24)35-28)19-7-4-10-22(17(19)2)33-27-25-23(12-13-32-27)30-14-15-31-25/h3-15H,1-2H3,(H,32,33).
What are the key properties of N-[3-[3-(7-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-methylphenyl]pyrido[3,4-b]pyrazin-5-amine?
N-[3-[3-(7-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-methylphenyl]pyrido[3,4-b]pyrazin-5-amine has a molecular weight of 477.96 g/mol, XLogP of 7.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(7-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-methylphenyl]pyrido[3,4-b]pyrazin-5-amine is sourced from PubChem (CID 140881877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).