4-[[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]methyl]piperazine-1-carboxamide

C26H32N10O2 — CID 155404752

IUPAC4-[[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]methyl]piperazine-1-carboxamide
SMILESNC(=O)N1CCN(Cc2cnc(N3C4CCC3CN(c3cc(-c5ccccc5O)nnc3N)C4)nc2)CC1
InChIInChI=1S/C26H32N10O2/c27-24-22(11-21(31-32-24)20-3-1-2-4-23(20)37)35-15-18-5-6-19(16-35)36(18)26-29-12-17(13-30-26)14-33-7-9-34(10-8-33)25(28)38/h1-4,11-13,18-19,37H,5-10,14-16H2,(H2,27,32)(H2,28,38)
InChIKeyJRDYQIAPAZUOPG-UHFFFAOYSA-N
MW516.61 g/mol
LogP1.28
Rot. Bonds5

About 4-[[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]methyl]piperazine-1-carboxamide

4-[[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]methyl]piperazine-1-carboxamide (PubChem CID 155404752) has the molecular formula C26H32N10O2 and a molecular weight of 516.61 g/mol. Its IUPAC name is 4-[[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]methyl]piperazine-1-carboxamide
PubChem CID155404752
Molecular FormulaC26H32N10O2
Molecular Weight516.61 g/mol
Exact Mass516.27
IUPAC Name4-[[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]methyl]piperazine-1-carboxamide
SMILESNC(=O)N1CCN(Cc2cnc(N3C4CCC3CN(c3cc(-c5ccccc5O)nnc3N)C4)nc2)CC1
InChIInChI=1S/C26H32N10O2/c27-24-22(11-21(31-32-24)20-3-1-2-4-23(20)37)35-15-18-5-6-19(16-35)36(18)26-29-12-17(13-30-26)14-33-7-9-34(10-8-33)25(28)38/h1-4,11-13,18-19,37H,5-10,14-16H2,(H2,27,32)(H2,28,38)
InChIKeyJRDYQIAPAZUOPG-UHFFFAOYSA-N
XLogP1.28
TPSA153.86 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.61
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 4-[[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]methyl]piperazine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]methyl]piperazine-1-carboxamide?
The IUPAC name of 4-[[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]methyl]piperazine-1-carboxamide (CID 155404752) is 4-[[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]methyl]piperazine-1-carboxamide is NC(=O)N1CCN(Cc2cnc(N3C4CCC3CN(c3cc(-c5ccccc5O)nnc3N)C4)nc2)CC1.
What is the InChIKey of 4-[[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]methyl]piperazine-1-carboxamide?
The InChIKey is JRDYQIAPAZUOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N10O2/c27-24-22(11-21(31-32-24)20-3-1-2-4-23(20)37)35-15-18-5-6-19(16-35)36(18)26-29-12-17(13-30-26)14-33-7-9-34(10-8-33)25(28)38/h1-4,11-13,18-19,37H,5-10,14-16H2,(H2,27,32)(H2,28,38).
What are the key properties of 4-[[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]methyl]piperazine-1-carboxamide?
4-[[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]methyl]piperazine-1-carboxamide has a molecular weight of 516.61 g/mol, XLogP of 1.28, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 155404752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).