7-bromo-2-[[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one

C19H19BrN8O — CID 16618423

IUPAC7-bromo-2-[[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCn1ncc2c(N3CCN(Cc4cc(=O)n5cc(Br)ccc5n4)CC3)ncnc21
InChIInChI=1S/C19H19BrN8O/c1-25-18-15(9-23-25)19(22-12-21-18)27-6-4-26(5-7-27)11-14-8-17(29)28-10-13(20)2-3-16(28)24-14/h2-3,8-10,12H,4-7,11H2,1H3
InChIKeyWFKLGCQBLMJYNB-UHFFFAOYSA-N
MW455.32 g/mol
LogP1.46
Rot. Bonds3

About 7-bromo-2-[[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one

7-bromo-2-[[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 16618423) has the molecular formula C19H19BrN8O and a molecular weight of 455.32 g/mol. Its IUPAC name is 7-bromo-2-[[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name7-bromo-2-[[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID16618423
Molecular FormulaC19H19BrN8O
Molecular Weight455.32 g/mol
Exact Mass454.09
IUPAC Name7-bromo-2-[[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCn1ncc2c(N3CCN(Cc4cc(=O)n5cc(Br)ccc5n4)CC3)ncnc21
InChIInChI=1S/C19H19BrN8O/c1-25-18-15(9-23-25)19(22-12-21-18)27-6-4-26(5-7-27)11-14-8-17(29)28-10-13(20)2-3-16(28)24-14/h2-3,8-10,12H,4-7,11H2,1H3
InChIKeyWFKLGCQBLMJYNB-UHFFFAOYSA-N
XLogP1.46
TPSA84.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.32
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-[[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 7-bromo-2-[[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one (CID 16618423) is 7-bromo-2-[[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 7-bromo-2-[[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 7-bromo-2-[[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one is Cn1ncc2c(N3CCN(Cc4cc(=O)n5cc(Br)ccc5n4)CC3)ncnc21.
What is the InChIKey of 7-bromo-2-[[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is WFKLGCQBLMJYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN8O/c1-25-18-15(9-23-25)19(22-12-21-18)27-6-4-26(5-7-27)11-14-8-17(29)28-10-13(20)2-3-16(28)24-14/h2-3,8-10,12H,4-7,11H2,1H3.
What are the key properties of 7-bromo-2-[[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
7-bromo-2-[[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 455.32 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-[[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 16618423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).