(2S)-2-amino-1-[4-[6-(2-amino-1,3-benzoxazol-5-yl)pyrido[2,3-b]pyrazin-3-yl]piperazin-1-yl]propan-1-one

C21H22N8O2 — CID 54589434

IUPAC(2S)-2-amino-1-[4-[6-(2-amino-1,3-benzoxazol-5-yl)pyrido[2,3-b]pyrazin-3-yl]piperazin-1-yl]propan-1-one
SMILESC[C@H](N)C(=O)N1CCN(c2cnc3ccc(-c4ccc5oc(N)nc5c4)nc3n2)CC1
InChIInChI=1S/C21H22N8O2/c1-12(22)20(30)29-8-6-28(7-9-29)18-11-24-15-4-3-14(25-19(15)27-18)13-2-5-17-16(10-13)26-21(23)31-17/h2-5,10-12H,6-9,22H2,1H3,(H2,23,26)/t12-/m0/s1
InChIKeyVDTGORPARAADIG-LBPRGKRZSA-N
MW418.46 g/mol
LogP1.41
Rot. Bonds3

About (2S)-2-amino-1-[4-[6-(2-amino-1,3-benzoxazol-5-yl)pyrido[2,3-b]pyrazin-3-yl]piperazin-1-yl]propan-1-one

(2S)-2-amino-1-[4-[6-(2-amino-1,3-benzoxazol-5-yl)pyrido[2,3-b]pyrazin-3-yl]piperazin-1-yl]propan-1-one (PubChem CID 54589434) has the molecular formula C21H22N8O2 and a molecular weight of 418.46 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-[6-(2-amino-1,3-benzoxazol-5-yl)pyrido[2,3-b]pyrazin-3-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-[6-(2-amino-1,3-benzoxazol-5-yl)pyrido[2,3-b]pyrazin-3-yl]piperazin-1-yl]propan-1-one
PubChem CID54589434
Molecular FormulaC21H22N8O2
Molecular Weight418.46 g/mol
Exact Mass418.19
IUPAC Name(2S)-2-amino-1-[4-[6-(2-amino-1,3-benzoxazol-5-yl)pyrido[2,3-b]pyrazin-3-yl]piperazin-1-yl]propan-1-one
SMILESC[C@H](N)C(=O)N1CCN(c2cnc3ccc(-c4ccc5oc(N)nc5c4)nc3n2)CC1
InChIInChI=1S/C21H22N8O2/c1-12(22)20(30)29-8-6-28(7-9-29)18-11-24-15-4-3-14(25-19(15)27-18)13-2-5-17-16(10-13)26-21(23)31-17/h2-5,10-12H,6-9,22H2,1H3,(H2,23,26)/t12-/m0/s1
InChIKeyVDTGORPARAADIG-LBPRGKRZSA-N
XLogP1.41
TPSA140.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-[6-(2-amino-1,3-benzoxazol-5-yl)pyrido[2,3-b]pyrazin-3-yl]piperazin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-amino-1-[4-[6-(2-amino-1,3-benzoxazol-5-yl)pyrido[2,3-b]pyrazin-3-yl]piperazin-1-yl]propan-1-one (CID 54589434) is (2S)-2-amino-1-[4-[6-(2-amino-1,3-benzoxazol-5-yl)pyrido[2,3-b]pyrazin-3-yl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[4-[6-(2-amino-1,3-benzoxazol-5-yl)pyrido[2,3-b]pyrazin-3-yl]piperazin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-amino-1-[4-[6-(2-amino-1,3-benzoxazol-5-yl)pyrido[2,3-b]pyrazin-3-yl]piperazin-1-yl]propan-1-one is C[C@H](N)C(=O)N1CCN(c2cnc3ccc(-c4ccc5oc(N)nc5c4)nc3n2)CC1.
What is the InChIKey of (2S)-2-amino-1-[4-[6-(2-amino-1,3-benzoxazol-5-yl)pyrido[2,3-b]pyrazin-3-yl]piperazin-1-yl]propan-1-one?
The InChIKey is VDTGORPARAADIG-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H22N8O2/c1-12(22)20(30)29-8-6-28(7-9-29)18-11-24-15-4-3-14(25-19(15)27-18)13-2-5-17-16(10-13)26-21(23)31-17/h2-5,10-12H,6-9,22H2,1H3,(H2,23,26)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-1-[4-[6-(2-amino-1,3-benzoxazol-5-yl)pyrido[2,3-b]pyrazin-3-yl]piperazin-1-yl]propan-1-one?
(2S)-2-amino-1-[4-[6-(2-amino-1,3-benzoxazol-5-yl)pyrido[2,3-b]pyrazin-3-yl]piperazin-1-yl]propan-1-one has a molecular weight of 418.46 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-[6-(2-amino-1,3-benzoxazol-5-yl)pyrido[2,3-b]pyrazin-3-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 54589434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).