3-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]propane-1,2-diol

C16H16BrN5O2 — CID 5328352

IUPAC3-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]propane-1,2-diol
SMILESOCC(O)CNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIInChI=1S/C16H16BrN5O2/c17-10-2-1-3-11(4-10)22-16-13-5-15(18-6-12(24)8-23)19-7-14(13)20-9-21-16/h1-5,7,9,12,23-24H,6,8H2,(H,18,19)(H,20,21,22)
InChIKeyOJFNYXBTRFDYPU-UHFFFAOYSA-N
MW390.24 g/mol
LogP2.30
Rot. Bonds6

About 3-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]propane-1,2-diol

3-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]propane-1,2-diol (PubChem CID 5328352) has the molecular formula C16H16BrN5O2 and a molecular weight of 390.24 g/mol. Its IUPAC name is 3-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]propane-1,2-diol.

Molecular Properties

Compound Name3-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]propane-1,2-diol
PubChem CID5328352
Molecular FormulaC16H16BrN5O2
Molecular Weight390.24 g/mol
Exact Mass389.05
IUPAC Name3-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]propane-1,2-diol
SMILESOCC(O)CNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIInChI=1S/C16H16BrN5O2/c17-10-2-1-3-11(4-10)22-16-13-5-15(18-6-12(24)8-23)19-7-14(13)20-9-21-16/h1-5,7,9,12,23-24H,6,8H2,(H,18,19)(H,20,21,22)
InChIKeyOJFNYXBTRFDYPU-UHFFFAOYSA-N
XLogP2.30
TPSA103.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.24
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]propane-1,2-diol?
The IUPAC name of 3-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]propane-1,2-diol (CID 5328352) is 3-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]propane-1,2-diol.
What is the SMILES notation for 3-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]propane-1,2-diol?
The canonical SMILES for 3-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]propane-1,2-diol is OCC(O)CNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1.
What is the InChIKey of 3-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]propane-1,2-diol?
The InChIKey is OJFNYXBTRFDYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN5O2/c17-10-2-1-3-11(4-10)22-16-13-5-15(18-6-12(24)8-23)19-7-14(13)20-9-21-16/h1-5,7,9,12,23-24H,6,8H2,(H,18,19)(H,20,21,22).
What are the key properties of 3-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]propane-1,2-diol?
3-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]propane-1,2-diol has a molecular weight of 390.24 g/mol, XLogP of 2.30, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]propane-1,2-diol is sourced from PubChem (CID 5328352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).