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

C17H18BrN5O2 — CID 5328353

IUPAC3-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-methylamino]propane-1,2-diol
SMILESCN(CC(O)CO)c1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIInChI=1S/C17H18BrN5O2/c1-23(8-13(25)9-24)16-6-14-15(7-19-16)20-10-21-17(14)22-12-4-2-3-11(18)5-12/h2-7,10,13,24-25H,8-9H2,1H3,(H,20,21,22)
InChIKeyQSUNZQDMCQHQDO-UHFFFAOYSA-N
MW404.27 g/mol
LogP2.32
Rot. Bonds6

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

3-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-methylamino]propane-1,2-diol (PubChem CID 5328353) has the molecular formula C17H18BrN5O2 and a molecular weight of 404.27 g/mol. Its IUPAC name is 3-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-methylamino]propane-1,2-diol.

Molecular Properties

Compound Name3-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-methylamino]propane-1,2-diol
PubChem CID5328353
Molecular FormulaC17H18BrN5O2
Molecular Weight404.27 g/mol
Exact Mass403.06
IUPAC Name3-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-methylamino]propane-1,2-diol
SMILESCN(CC(O)CO)c1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIInChI=1S/C17H18BrN5O2/c1-23(8-13(25)9-24)16-6-14-15(7-19-16)20-10-21-17(14)22-12-4-2-3-11(18)5-12/h2-7,10,13,24-25H,8-9H2,1H3,(H,20,21,22)
InChIKeyQSUNZQDMCQHQDO-UHFFFAOYSA-N
XLogP2.32
TPSA94.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.27
LogP ≤ 52.32
H-Bond Donors ≤ 53
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]-methylamino]propane-1,2-diol?
The IUPAC name of 3-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-methylamino]propane-1,2-diol (CID 5328353) is 3-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-methylamino]propane-1,2-diol.
What is the SMILES notation for 3-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-methylamino]propane-1,2-diol?
The canonical SMILES for 3-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-methylamino]propane-1,2-diol is CN(CC(O)CO)c1cc2c(Nc3cccc(Br)c3)ncnc2cn1.
What is the InChIKey of 3-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-methylamino]propane-1,2-diol?
The InChIKey is QSUNZQDMCQHQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN5O2/c1-23(8-13(25)9-24)16-6-14-15(7-19-16)20-10-21-17(14)22-12-4-2-3-11(18)5-12/h2-7,10,13,24-25H,8-9H2,1H3,(H,20,21,22).
What are the key properties of 3-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-methylamino]propane-1,2-diol?
3-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-methylamino]propane-1,2-diol has a molecular weight of 404.27 g/mol, XLogP of 2.32, 6 rotatable bonds, 3 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]-methylamino]propane-1,2-diol is sourced from PubChem (CID 5328353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).